--------------------------------------- GIBBS Version 5 AMBER/UCSF(1997) -------------------------------------- [-O]verwriting output File Assignments: ----------------- |PIN : gib01.in |POUT : gib_k_na.out |PCOORD : PCOORD |PVEL : PVEL |PEN : PEN |PPARM : ../setup/crown_na_k.top |PINCRD : gib_k.rst |PREFC : PREFC |PREST : gib_k_na.rst |PINFO : PINFO |MICSTAT : MICSTAT |CONSTMAT: CONSTMAT |CNSTSCRT: CNSTSCRT |PATNRG : PATNRG Here is the input file: # Thermodynamic integration with dynamic windows # starting from equilibrated system # in vacuum, distance-dependent dielectric # all solute-solute interactions, no pairlist calc &cntrl irest=0, ntx=5, init=4, nstlim=-1, dt=0.0005, nscm=201000, ntt=-201000, dtemp=100, ntc=1, ntf=1, tol=0.000005, ntb=0, temp0=300.0, idiel=0, scee=2.0, iftres=0, nsnb=999999, almda=0.0, isldyn=2, idifrg=1, nstmeq=1000, nstmul=200000, ntpr=1000, &end ------------------------------------------------------------------------------- READING MOLECULAR TOPOLOGY FILE (PPARM) -------------------- DYNAMIC MEMORY ALLOCATED USED | INTEGER: 3750000 2512 | REAL: 1500000 3322 | CHARACTER: 125000 308 | AVAILABLE INTEGER WORDS x 1 N-B PAIRS/WORD = 3747488 MAXIMUM N-B PAIRS -------------------- Title line from parm: CONTROL FLAGS FOR THIS RUN -------------------------- # Thermodynamic integration with dynamic windows THE TIME LIMIT FOR THE JOB = 1000000. THE RESTART PARAMETER = 0 (irest ) THE FLAG FOR BELLY OPTION = 0 (ibelly) THE FLAG FOR DNA CHARGE CHANGE = 0 (ichdna) THE FLAG FOR POLARIZATION = 0 (ipol ) THE FLAG FOR 3bods = 0 (i3bod ) # of atoms = 43 NSM = 0 NRAM = 0 NTX = 5 NTXO = 1 ISEED = 71277 TempI = 0.000 HEAT = 0.000 NTB = 0 IFTRES= 0 BOXX = 0.000 BOXY = 0.000 BOXZ = 0.000 BETA = 0.000 NRUN = 1 NTT =***** TEMP0 = 300.000 DTEMP = 100.000 TAUTP = 0.200 TAUTS = 0.200 ISOLVP= 0 NSEL = 0 DTUSE = 1.000 NTP = 0 NPSCAL= 0 PRES0 = 1.000 COMP = 44.600 TAUP = 0.200 NTCM = 0 NSCM = 201000 ISVAT = 1 NSTLIM=******* INIT = 4 T = 0.00000 DT = 0.00050 VLIMIT= 0.000 IVEMAX= 0 NTC = 1 TOL = 0.00001 TOLR2 = 0.00010 NCORC = 0 ISHKFL= 1 ITIMTH= 0 JFASTW= 0 NTF = 1 NTID = 0 NTNB = 1 NSNB =***** IDIEL = 0 IELPER= 0 IMGSLT= 0 IDSX0 = 0 ITRSLU= 1 IOLEPS= 0 INTPRT= 0 ITIP = 0 CUT = 8.00000 SCNB = 2.00000 SCEE = 2.00000 DIELC = 1.00000 CUT2ND= 0.00000 CUTPRT= 0.00000 NTPR = 1000 NTWX = -1 NTWV = -1 NTWE = -1 NTWXM = 999999 NTWVM = 999999 NTWEM = 999999 IOUTFM= 0 ISANDE= 0 IPERAT= 0 IATCMP= 0 NTATDP= 0 ICMPDR= 0 NCMPDR= 0 NTWPRT= 0 NTWPR0= 0 NTR = 0 NRC = 0 NTRX = 1 TAUR = 1.000 INTR = 0 IBIGM = 1 IDUM1 = 0 NMRMAX= 0 IWTMAX = 0 ISFTRP= 0 RWELL = 5.00000 IFTIME= 1 CTIMT = 0.00000 ALMDA = 0.0000000 ALMDEL = 0.0001000 ISLDYN= 2 IDIFRG= 1 NSTMEQ= 1000 NSTMUL= 200000 NDMPMC= 0 IDWIDE= 0 IBNDLM= 0 IFTIME= 0 CTIMT = -------------------- DYNAMICALLY MODIFIED WINDOWS REQUESTED IAVSLP= 8 IAVSLM= 2 ISLP = 1 CORRSL= 0.8000000 AMXMOV= 0.10000 IAVDEL= -1 IAVDEM= 2 AMXDEL= 1.0000000 ALMDL0= 0.1000000E-03 DLMIN = 0.1000000E-05 DLMAX = 0.1000000 AMXRST= 0.5000000 NORSTS= 0 NTSD = 1000 -------------------- NSTPE = 2 NSTPA = 2 DTE = 0.00100 DTA = 0.00100 IVCAP = 0 MATCAP= 0 IFCAP = 0 NATCAP= 0 CUTCAP= 0.00000 XCAP = 0.00000 YCAP = 0.00000 ZCAP = 0.00000 FCAP = 1.50000 Water definition for fast 3pt model: Resname = WAT ; Oxygen_name = O ; Hyd_name1 = H1 ; Hyd_name2 = H2 ------------------ CALCULATION METHOD Dynamically Modified Interval Thermodynamic Integration ------------------ READING ATOMIC COORDINATES AND VELOCITIES ----------------------------------------- Title: # Using gibbs for MD of the perturbed state Number of triangulated 3-point waters found: 0 Solute/solvent pointers: IPTSOL= 7 NATRCM= 43 IPTRES= 7 IPTATM= 43 NSPSOL= 0 NSPSTR= 0 NSOLUT= 43 NATOM = 43 | Total accumulated time: 0.06 (seconds) / 0.00 (hours) %GIBBS-I-NEWRUN, Begining NRUN = 1 nb-update: total= 693 hbpair= 0 pert= 42 NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 377.964 PRESS = 0.00 Etotal = 68.11401 Kinetic = 46.19181 Potential = 21.92221 Bond = 12.38980 Angle = 18.93679 Dihed = 7.43504 1-4 VdW = 5.01564 1-4 Elec= 29.78825 Van d Waal = 5.03535 Elect. = -56.67866 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 0.500 TEMP(K) = 277.297 PRESS = 0.00 Etotal = 53.74435 Kinetic = 33.88914 Potential = 19.85521 Bond = 12.48082 Angle = 20.35673 Dihed = 4.34923 1-4 VdW = 5.74606 1-4 Elec= 29.22255 Van d Waal = 2.05411 Elect. = -54.35429 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2000 TIME(PS) = 1.000 TEMP(K) = 286.557 PRESS = 0.00 Etotal = 53.74008 Kinetic = 35.02073 Potential = 18.71935 Bond = 15.58065 Angle = 18.21150 Dihed = 3.90717 1-4 VdW = 4.41528 1-4 Elec= 30.22078 Van d Waal = 2.68748 Elect. = -56.30352 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 3000 TIME(PS) = 1.500 TEMP(K) = 267.227 PRESS = 0.00 Etotal = 53.71819 Kinetic = 32.65838 Potential = 21.05981 Bond = 10.54345 Angle = 20.89197 Dihed = 5.17591 1-4 VdW = 7.25002 1-4 Elec= 30.26533 Van d Waal = 4.90505 Elect. = -57.97191 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 4000 TIME(PS) = 2.000 TEMP(K) = 291.700 PRESS = 0.00 Etotal = 53.73143 Kinetic = 35.64938 Potential = 18.08205 Bond = 11.56104 Angle = 19.46904 Dihed = 5.26468 1-4 VdW = 4.64711 1-4 Elec= 29.70000 Van d Waal = 2.12887 Elect. = -54.68869 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 5000 TIME(PS) = 2.500 TEMP(K) = 270.268 PRESS = 0.00 Etotal = 46.15449 Kinetic = 33.03003 Potential = 13.12446 Bond = 12.96096 Angle = 14.64921 Dihed = 3.74685 1-4 VdW = 4.49011 1-4 Elec= 30.32572 Van d Waal = 1.00421 Elect. = -54.05260 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 6000 TIME(PS) = 3.000 TEMP(K) = 266.895 PRESS = 0.00 Etotal = 55.53533 Kinetic = 32.61779 Potential = 22.91754 Bond = 14.40257 Angle = 17.84066 Dihed = 6.64477 1-4 VdW = 5.73713 1-4 Elec= 29.39388 Van d Waal = 0.81201 Elect. = -51.91348 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 7000 TIME(PS) = 3.500 TEMP(K) = 264.061 PRESS = 0.00 Etotal = 55.44933 Kinetic = 32.27153 Potential = 23.17780 Bond = 14.31157 Angle = 19.06938 Dihed = 6.48256 1-4 VdW = 5.71951 1-4 Elec= 30.46975 Van d Waal = 3.41554 Elect. = -56.29052 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 8000 TIME(PS) = 4.000 TEMP(K) = 322.339 PRESS = 0.00 Etotal = 55.48775 Kinetic = 39.39378 Potential = 16.09397 Bond = 12.85239 Angle = 15.64546 Dihed = 5.19805 1-4 VdW = 5.61492 1-4 Elec= 29.96094 Van d Waal = 4.13660 Elect. = -57.31439 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ..... intermediate material deleted.... ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 200000 TIME(PS) = 100.000 TEMP(K) = 288.600 PRESS = 0.00 Etotal = 51.45035 Kinetic = 35.27041 Potential = 16.17994 Bond = 11.39151 Angle = 15.81511 Dihed = 6.79621 1-4 VdW = 4.38703 1-4 Elec= 29.94251 Van d Waal = 1.99903 Elect. = -54.15147 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 201000 TIME(PS) = 100.500 TEMP(K) = 250.481 PRESS = 0.00 Etotal = 51.45574 Kinetic = 30.61188 Potential = 20.84386 Bond = 11.68293 Angle = 19.69060 Dihed = 6.42726 1-4 VdW = 6.42821 1-4 Elec= 30.90282 Van d Waal = 5.46715 Elect. = -59.75511 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000000 Last F.E. update: Lambda = 0.000000 Step = 201000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 ELEC = 0.000 NONB = 0.000 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.000000-->0.000100 NWINDOWS= 1 delta(LAMBDA)=0.1000000E-03 dA/d(LAMBDA) [SLOPE]= 0.00000E+00 slope*delta(LAMBDA)= 0.00000E+00 corr. coef.= 0.000000 pts for line= 0.00 delA(for)-delA(rev)= 0.00000E+00 multiplier= 1.0000 delta(free energy): 0.00000E+00 max. dA= 0.10000E-09 min. dA= 0.10000E+11 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 202000 TIME(PS) = 101.000 TEMP(K) = 305.242 PRESS = 0.00 Etotal = 56.95919 Kinetic = 37.30433 Potential = 19.65486 Bond = 11.13244 Angle = 19.10912 Dihed = 6.07675 1-4 VdW = 5.41344 1-4 Elec= 29.32528 Van d Waal = 2.60595 Elect. = -54.00812 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000100 Last F.E. update: Lambda = 0.000000 Step = 201000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 203000 TIME(PS) = 101.500 TEMP(K) = 290.027 PRESS = 0.00 Etotal = 56.95171 Kinetic = 35.44491 Potential = 21.50680 Bond = 11.97396 Angle = 20.61834 Dihed = 5.89716 1-4 VdW = 4.83261 1-4 Elec= 30.34109 Van d Waal = 5.06585 Elect. = -57.22221 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000100 Last F.E. update: Lambda = 0.000000 Step = 201000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 204000 TIME(PS) = 102.000 TEMP(K) = 340.312 PRESS = 0.00 Etotal = 56.78171 Kinetic = 41.59036 Potential = 15.19135 Bond = 6.25131 Angle = 19.02121 Dihed = 7.28473 1-4 VdW = 6.14123 1-4 Elec= 31.08080 Van d Waal = 3.40054 Elect. = -57.98848 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000100 Last F.E. update: Lambda = 0.000000 Step = 201000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 205000 TIME(PS) = 102.500 TEMP(K) = 328.053 PRESS = 0.00 Etotal = 56.80993 Kinetic = 40.09215 Potential = 16.71779 Bond = 7.14469 Angle = 20.85945 Dihed = 6.45835 1-4 VdW = 5.32573 1-4 Elec= 29.21181 Van d Waal = 1.67074 Elect. = -53.95299 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000100 Last F.E. update: Lambda = 0.000000 Step = 201000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 206000 TIME(PS) = 103.000 TEMP(K) = 331.605 PRESS = 0.00 Etotal = 56.94666 Kinetic = 40.52617 Potential = 16.42049 Bond = 10.54743 Angle = 19.36297 Dihed = 4.61470 1-4 VdW = 4.21356 1-4 Elec= 30.06228 Van d Waal = 3.38864 Elect. = -55.76909 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000100 Last F.E. update: Lambda = 0.000000 Step = 201000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ....intermediate information deleted.... ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 401000 TIME(PS) = 200.500 TEMP(K) = 302.755 PRESS = 0.00 Etotal = 56.50985 Kinetic = 37.00036 Potential = 19.50949 Bond = 17.70709 Angle = 12.76866 Dihed = 7.36532 1-4 VdW = 5.93918 1-4 Elec= 29.57893 Van d Waal = 2.84514 Elect. = -56.69482 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000100 Last F.E. update: Lambda = 0.000000 Step = 201000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 402000 TIME(PS) = 201.000 TEMP(K) = 287.620 PRESS = 0.00 Etotal = 56.43461 Kinetic = 35.15068 Potential = 21.28393 Bond = 12.18001 Angle = 19.74834 Dihed = 7.55390 1-4 VdW = 4.69945 1-4 Elec= 30.20026 Van d Waal = 4.80416 Elect. = -57.90218 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000100 Last F.E. update: Lambda = 0.000100 Step = 402000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000100 F_energy = -0.00039 ELEC = 0.000 NONB = 0.000 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.000100-->0.000200 NWINDOWS= 1 delta(LAMBDA)=0.1000000E-03 dA/d(LAMBDA) [SLOPE]= 3.9464 slope*delta(LAMBDA)= 0.39464E-03 corr. coef.= 1.000000 pts for line= 2.00 delA(for)-delA(rev)= 0.39464E-03 multiplier= 1.0000 delta(free energy): 0.39464E-03 max. dA= -0.39464E-03 min. dA= -0.39464E-03 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 403000 TIME(PS) = 201.500 TEMP(K) = 256.638 PRESS = 0.00 Etotal = 50.70509 Kinetic = 31.36437 Potential = 19.34072 Bond = 13.39616 Angle = 16.75644 Dihed = 5.03960 1-4 VdW = 5.60646 1-4 Elec= 29.21157 Van d Waal = 5.13471 Elect. = -55.80422 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000200 Last F.E. update: Lambda = 0.000100 Step = 402000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000100 F_energy = -0.00039 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 404000 TIME(PS) = 202.000 TEMP(K) = 284.797 PRESS = 0.00 Etotal = 50.58397 Kinetic = 34.80565 Potential = 15.77832 Bond = 11.25018 Angle = 16.25481 Dihed = 6.74441 1-4 VdW = 4.34463 1-4 Elec= 29.75677 Van d Waal = 2.45014 Elect. = -55.02262 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000200 Last F.E. update: Lambda = 0.000100 Step = 402000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000100 F_energy = -0.00039 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 405000 TIME(PS) = 202.500 TEMP(K) = 288.065 PRESS = 0.00 Etotal = 50.63466 Kinetic = 35.20503 Potential = 15.42963 Bond = 9.39889 Angle = 17.40826 Dihed = 4.90980 1-4 VdW = 6.02641 1-4 Elec= 30.74896 Van d Waal = 4.91595 Elect. = -57.97864 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000200 Last F.E. update: Lambda = 0.000100 Step = 402000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000100 F_energy = -0.00039 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 602000 TIME(PS) = 301.000 TEMP(K) = 332.977 PRESS = 0.00 Etotal = 56.40881 Kinetic = 40.69382 Potential = 15.71498 Bond = 9.38598 Angle = 16.38180 Dihed = 7.64673 1-4 VdW = 6.70986 1-4 Elec= 31.29476 Van d Waal = 3.75550 Elect. = -59.45964 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000200 Last F.E. update: Lambda = 0.000100 Step = 402000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000100 F_energy = -0.00039 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 603000 TIME(PS) = 301.500 TEMP(K) = 287.113 PRESS = 0.00 Etotal = 56.44402 Kinetic = 35.08875 Potential = 21.35528 Bond = 13.47903 Angle = 19.67502 Dihed = 3.95604 1-4 VdW = 5.17175 1-4 Elec= 29.65129 Van d Waal = 2.32241 Elect. = -52.90025 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.000200 Last F.E. update: Lambda = 0.000200 Step = 603000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000200 F_energy = -0.00079 ELEC = 0.000 NONB = -0.001 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.000200-->0.025540 NWINDOWS= 1 delta(LAMBDA)=0.2533979E-01 dA/d(LAMBDA) [SLOPE]= 3.9555 slope*delta(LAMBDA)= 0.10023 corr. coef.= 0.999999 pts for line= 3.00 delA(for)-delA(rev)= 0.18321E-05 multiplier= 1.0000 delta(free energy): 0.39647E-03 max. dA= -0.39647E-03 min. dA= -0.39647E-03 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 604000 TIME(PS) = 302.000 TEMP(K) = 276.630 PRESS = 0.00 Etotal = 57.15597 Kinetic = 33.80763 Potential = 23.34834 Bond = 13.74909 Angle = 18.78766 Dihed = 7.17366 1-4 VdW = 5.98936 1-4 Elec= 30.67383 Van d Waal = 5.21651 Elect. = -58.24177 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.025540 Last F.E. update: Lambda = 0.000200 Step = 603000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000200 F_energy = -0.00079 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 605000 TIME(PS) = 302.500 TEMP(K) = 319.730 PRESS = 0.00 Etotal = 57.05544 Kinetic = 39.07498 Potential = 17.98046 Bond = 12.90564 Angle = 14.52318 Dihed = 7.50797 1-4 VdW = 6.50602 1-4 Elec= 29.53237 Van d Waal = 1.58441 Elect. = -54.57912 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.025540 Last F.E. update: Lambda = 0.000200 Step = 603000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000200 F_energy = -0.00079 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 606000 TIME(PS) = 303.000 TEMP(K) = 303.557 PRESS = 0.00 Etotal = 57.15418 Kinetic = 37.09835 Potential = 20.05583 Bond = 13.76721 Angle = 17.01028 Dihed = 6.15274 1-4 VdW = 5.85353 1-4 Elec= 30.42841 Van d Waal = 4.19295 Elect. = -57.34928 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.025540 Last F.E. update: Lambda = 0.000200 Step = 603000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000200 F_energy = -0.00079 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 803000 TIME(PS) = 401.500 TEMP(K) = 247.381 PRESS = 0.00 Etotal = 54.85907 Kinetic = 30.23304 Potential = 24.62603 Bond = 10.44151 Angle = 23.23745 Dihed = 6.26591 1-4 VdW = 7.86226 1-4 Elec= 30.53065 Van d Waal = 3.95487 Elect. = -57.66661 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.025540 Last F.E. update: Lambda = 0.000200 Step = 603000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000200 F_energy = -0.00079 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 804000 TIME(PS) = 402.000 TEMP(K) = 308.959 PRESS = 0.00 Etotal = 54.79398 Kinetic = 37.75857 Potential = 17.03541 Bond = 11.65237 Angle = 17.56376 Dihed = 4.12880 1-4 VdW = 5.68631 1-4 Elec= 30.41247 Van d Waal = 2.36122 Elect. = -54.76951 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.025540 Last F.E. update: Lambda = 0.025540 Step = 804000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.025540 F_energy = -0.11102 ELEC = 0.000 NONB = -0.111 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.025540-->0.050821 NWINDOWS= 1 delta(LAMBDA)=0.2528110E-01 dA/d(LAMBDA) [SLOPE]= 4.3484 slope*delta(LAMBDA)= 0.10993 corr. coef.= 1.000000 pts for line= 4.00 delA(for)-delA(rev)= 0.10983 multiplier= 1.0000 delta(free energy): 0.11023 max. dA= -0.11023 min. dA= -0.11023 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 805000 TIME(PS) = 402.500 TEMP(K) = 270.916 PRESS = 0.00 Etotal = 54.74378 Kinetic = 33.10931 Potential = 21.63446 Bond = 10.67504 Angle = 21.82748 Dihed = 6.29870 1-4 VdW = 5.67345 1-4 Elec= 29.83766 Van d Waal = 3.10500 Elect. = -55.78287 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.050821 Last F.E. update: Lambda = 0.025540 Step = 804000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.025540 F_energy = -0.11102 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 806000 TIME(PS) = 403.000 TEMP(K) = 300.013 PRESS = 0.00 Etotal = 54.75789 Kinetic = 36.66527 Potential = 18.09262 Bond = 8.53490 Angle = 21.19793 Dihed = 4.81829 1-4 VdW = 6.13999 1-4 Elec= 30.07012 Van d Waal = 3.44761 Elect. = -56.11623 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.050821 Last F.E. update: Lambda = 0.025540 Step = 804000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.025540 F_energy = -0.11102 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 807000 TIME(PS) = 403.500 TEMP(K) = 303.768 PRESS = 0.00 Etotal = 54.73425 Kinetic = 37.12424 Potential = 17.61002 Bond = 11.91390 Angle = 16.71637 Dihed = 8.04567 1-4 VdW = 4.91936 1-4 Elec= 30.18861 Van d Waal = 4.14740 Elect. = -58.32130 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.050821 Last F.E. update: Lambda = 0.025540 Step = 804000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.025540 F_energy = -0.11102 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1004000 TIME(PS) = 502.000 TEMP(K) = 294.879 PRESS = 0.00 Etotal = 56.62297 Kinetic = 36.03784 Potential = 20.58513 Bond = 17.23306 Angle = 14.21200 Dihed = 6.56877 1-4 VdW = 5.33057 1-4 Elec= 29.52955 Van d Waal = 2.61465 Elect. = -54.90346 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.050821 Last F.E. update: Lambda = 0.025540 Step = 804000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.025540 F_energy = -0.11102 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1005000 TIME(PS) = 502.500 TEMP(K) = 275.326 PRESS = 0.00 Etotal = 56.65365 Kinetic = 33.64827 Potential = 23.00539 Bond = 17.89169 Angle = 19.10823 Dihed = 3.87958 1-4 VdW = 4.53757 1-4 Elec= 29.87042 Van d Waal = 2.65166 Elect. = -54.93376 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.050821 Last F.E. update: Lambda = 0.050821 Step = 1005000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.050821 F_energy = -0.23888 ELEC = 0.000 NONB = -0.239 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.050821-->0.073818 NWINDOWS= 1 delta(LAMBDA)=0.2299721E-01 dA/d(LAMBDA) [SLOPE]= 4.6573 slope*delta(LAMBDA)= 0.10711 corr. coef.= 0.999322 pts for line= 5.00 delA(for)-delA(rev)= 0.17636E-01 multiplier= 1.0000 delta(free energy): 0.12786 max. dA= -0.12786 min. dA= -0.12786 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 1006000 TIME(PS) = 503.000 TEMP(K) = 277.395 PRESS = 0.00 Etotal = 46.61043 Kinetic = 33.90112 Potential = 12.70931 Bond = 9.19102 Angle = 16.29271 Dihed = 5.22975 1-4 VdW = 4.00473 1-4 Elec= 29.42127 Van d Waal = 0.92131 Elect. = -52.35149 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.073818 Last F.E. update: Lambda = 0.050821 Step = 1005000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.050821 F_energy = -0.23888 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1007000 TIME(PS) = 503.500 TEMP(K) = 309.732 PRESS = 0.00 Etotal = 57.75674 Kinetic = 37.85307 Potential = 19.90367 Bond = 12.21568 Angle = 17.18751 Dihed = 6.30682 1-4 VdW = 5.43672 1-4 Elec= 29.02526 Van d Waal = 1.28390 Elect. = -51.55221 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.073818 Last F.E. update: Lambda = 0.050821 Step = 1005000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.050821 F_energy = -0.23888 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1008000 TIME(PS) = 504.000 TEMP(K) = 299.586 PRESS = 0.00 Etotal = 57.79881 Kinetic = 36.61308 Potential = 21.18573 Bond = 11.93588 Angle = 20.00912 Dihed = 6.39270 1-4 VdW = 7.41762 1-4 Elec= 31.30118 Van d Waal = 2.46201 Elect. = -58.33279 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.073818 Last F.E. update: Lambda = 0.050821 Step = 1005000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.050821 F_energy = -0.23888 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1205000 TIME(PS) = 602.500 TEMP(K) = 294.454 PRESS = 0.00 Etotal = 54.37986 Kinetic = 35.98594 Potential = 18.39393 Bond = 15.05534 Angle = 15.87325 Dihed = 5.63351 1-4 VdW = 5.42423 1-4 Elec= 30.46456 Van d Waal = 3.41702 Elect. = -57.47398 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.073818 Last F.E. update: Lambda = 0.050821 Step = 1005000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.050821 F_energy = -0.23888 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1206000 TIME(PS) = 603.000 TEMP(K) = 314.713 PRESS = 0.00 Etotal = 54.44557 Kinetic = 38.46183 Potential = 15.98374 Bond = 11.77693 Angle = 16.84176 Dihed = 5.61026 1-4 VdW = 6.84731 1-4 Elec= 30.59499 Van d Waal = 3.95913 Elect. = -59.64664 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.073818 Last F.E. update: Lambda = 0.073818 Step = 1206000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.073818 F_energy = -0.37009 ELEC = 0.000 NONB = -0.370 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.073818-->0.095290 NWINDOWS= 1 delta(LAMBDA)=0.2147164E-01 dA/d(LAMBDA) [SLOPE]= 4.9301 slope*delta(LAMBDA)= 0.10586 corr. coef.= 0.998642 pts for line= 6.00 delA(for)-delA(rev)= 0.33494E-02 multiplier= 1.0000 delta(free energy): 0.13121 max. dA= -0.13121 min. dA= -0.13121 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 1207000 TIME(PS) = 603.500 TEMP(K) = 255.622 PRESS = 0.00 Etotal = 53.45253 Kinetic = 31.24019 Potential = 22.21234 Bond = 13.32223 Angle = 22.07041 Dihed = 5.80754 1-4 VdW = 4.46475 1-4 Elec= 29.80306 Van d Waal = 2.73374 Elect. = -55.98938 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.095290 Last F.E. update: Lambda = 0.073818 Step = 1206000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.073818 F_energy = -0.37009 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1208000 TIME(PS) = 604.000 TEMP(K) = 302.077 PRESS = 0.00 Etotal = 53.38612 Kinetic = 36.91752 Potential = 16.46861 Bond = 13.80111 Angle = 13.62541 Dihed = 4.50216 1-4 VdW = 7.37106 1-4 Elec= 30.20048 Van d Waal = 3.56011 Elect. = -56.59173 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.095290 Last F.E. update: Lambda = 0.073818 Step = 1206000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.073818 F_energy = -0.37009 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1406000 TIME(PS) = 703.000 TEMP(K) = 289.736 PRESS = 0.00 Etotal = 56.29637 Kinetic = 35.40927 Potential = 20.88710 Bond = 15.06561 Angle = 17.63436 Dihed = 5.87628 1-4 VdW = 6.39863 1-4 Elec= 30.45010 Van d Waal = 4.78736 Elect. = -59.32523 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.095290 Last F.E. update: Lambda = 0.073818 Step = 1206000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.073818 F_energy = -0.37009 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1407000 TIME(PS) = 703.500 TEMP(K) = 326.565 PRESS = 0.00 Etotal = 56.26054 Kinetic = 39.91021 Potential = 16.35033 Bond = 13.62815 Angle = 16.07862 Dihed = 5.74134 1-4 VdW = 5.09176 1-4 Elec= 30.12432 Van d Waal = 3.06035 Elect. = -57.37420 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.095290 Last F.E. update: Lambda = 0.095290 Step = 1407000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.095290 F_energy = -0.50371 ELEC = 0.000 NONB = -0.504 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.095290-->0.115573 NWINDOWS= 1 delta(LAMBDA)=0.2028340E-01 dA/d(LAMBDA) [SLOPE]= 5.1763 slope*delta(LAMBDA)= 0.10499 corr. coef.= 0.998028 pts for line= 7.00 delA(for)-delA(rev)= 0.24074E-02 multiplier= 1.0000 delta(free energy): 0.13362 max. dA= -0.13362 min. dA= -0.13362 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 1408000 TIME(PS) = 704.000 TEMP(K) = 328.667 PRESS = 0.00 Etotal = 62.11470 Kinetic = 40.16720 Potential = 21.94750 Bond = 11.87833 Angle = 19.56238 Dihed = 6.15774 1-4 VdW = 6.02554 1-4 Elec= 29.12465 Van d Waal = 3.08162 Elect. = -53.88276 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.115573 Last F.E. update: Lambda = 0.095290 Step = 1407000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.095290 F_energy = -0.50371 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1409000 TIME(PS) = 704.500 TEMP(K) = 283.760 PRESS = 0.00 Etotal = 54.33584 Kinetic = 34.67901 Potential = 19.65683 Bond = 10.40844 Angle = 18.91193 Dihed = 6.40857 1-4 VdW = 7.59562 1-4 Elec= 31.53889 Van d Waal = 1.89492 Elect. = -57.10154 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.115573 Last F.E. update: Lambda = 0.095290 Step = 1407000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.095290 F_energy = -0.50371 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1410000 TIME(PS) = 705.000 TEMP(K) = 313.268 PRESS = 0.00 Etotal = 54.36122 Kinetic = 38.28525 Potential = 16.07597 Bond = 10.89510 Angle = 16.15552 Dihed = 5.84859 1-4 VdW = 6.00168 1-4 Elec= 29.30841 Van d Waal = 2.16586 Elect. = -54.29919 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.115573 Last F.E. update: Lambda = 0.095290 Step = 1407000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.095290 F_energy = -0.50371 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1607000 TIME(PS) = 803.500 TEMP(K) = 353.682 PRESS = 0.00 Etotal = 59.27569 Kinetic = 43.22434 Potential = 16.05136 Bond = 13.33628 Angle = 15.02647 Dihed = 6.19347 1-4 VdW = 5.97990 1-4 Elec= 30.59145 Van d Waal = 3.28094 Elect. = -58.35714 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.115573 Last F.E. update: Lambda = 0.095290 Step = 1407000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.095290 F_energy = -0.50371 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1608000 TIME(PS) = 804.000 TEMP(K) = 295.127 PRESS = 0.00 Etotal = 59.33718 Kinetic = 36.06814 Potential = 23.26904 Bond = 16.04330 Angle = 19.26187 Dihed = 4.95881 1-4 VdW = 5.90699 1-4 Elec= 28.93365 Van d Waal = 3.32942 Elect. = -55.16500 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.115573 Last F.E. update: Lambda = 0.115573 Step = 1608000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.115573 F_energy = -0.63795 ELEC = 0.000 NONB = -0.638 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.115573-->0.134892 NWINDOWS= 1 delta(LAMBDA)=0.1931878E-01 dA/d(LAMBDA) [SLOPE]= 5.3973 slope*delta(LAMBDA)= 0.10427 corr. coef.= 0.997535 pts for line= 8.00 delA(for)-delA(rev)= 0.61835E-03 multiplier= 1.0000 delta(free energy): 0.13424 max. dA= -0.13424 min. dA= -0.13424 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 1609000 TIME(PS) = 804.500 TEMP(K) = 318.722 PRESS = 0.00 Etotal = 54.18212 Kinetic = 38.95169 Potential = 15.23042 Bond = 9.86423 Angle = 18.15127 Dihed = 5.60795 1-4 VdW = 4.46699 1-4 Elec= 29.15936 Van d Waal = 2.27937 Elect. = -54.29875 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.134892 Last F.E. update: Lambda = 0.115573 Step = 1608000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.115573 F_energy = -0.63795 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1610000 TIME(PS) = 805.000 TEMP(K) = 254.832 PRESS = 0.00 Etotal = 54.20475 Kinetic = 31.14355 Potential = 23.06120 Bond = 10.59890 Angle = 20.98488 Dihed = 5.95463 1-4 VdW = 8.29571 1-4 Elec= 31.74379 Van d Waal = 2.35789 Elect. = -56.87460 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.134892 Last F.E. update: Lambda = 0.115573 Step = 1608000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.115573 F_energy = -0.63795 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1611000 TIME(PS) = 805.500 TEMP(K) = 295.873 PRESS = 0.00 Etotal = 54.19249 Kinetic = 36.15927 Potential = 18.03321 Bond = 9.91400 Angle = 17.77117 Dihed = 6.80252 1-4 VdW = 5.57339 1-4 Elec= 29.90056 Van d Waal = 4.58626 Elect. = -56.51469 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.134892 Last F.E. update: Lambda = 0.115573 Step = 1608000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.115573 F_energy = -0.63795 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1808000 TIME(PS) = 904.000 TEMP(K) = 333.649 PRESS = 0.00 Etotal = 54.65184 Kinetic = 40.77600 Potential = 13.87584 Bond = 10.26460 Angle = 15.02814 Dihed = 5.53727 1-4 VdW = 4.99614 1-4 Elec= 28.97083 Van d Waal = -0.93508 Elect. = -49.98606 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.134892 Last F.E. update: Lambda = 0.115573 Step = 1608000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.115573 F_energy = -0.63795 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1809000 TIME(PS) = 904.500 TEMP(K) = 288.755 PRESS = 0.00 Etotal = 54.80924 Kinetic = 35.28942 Potential = 19.51982 Bond = 12.53866 Angle = 18.41638 Dihed = 6.64447 1-4 VdW = 6.78000 1-4 Elec= 30.99957 Van d Waal = 2.36678 Elect. = -58.22604 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.134892 Last F.E. update: Lambda = 0.134892 Step = 1809000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.134892 F_energy = -0.77226 ELEC = 0.000 NONB = -0.772 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.134892-->0.153420 NWINDOWS= 1 delta(LAMBDA)=0.1852772E-01 dA/d(LAMBDA) [SLOPE]= 5.6506 slope*delta(LAMBDA)= 0.10469 corr. coef.= 0.996955 pts for line= 8.00 delA(for)-delA(rev)= 0.74771E-04 multiplier= 1.0000 delta(free energy): 0.13431 max. dA= -0.13431 min. dA= -0.13431 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 1810000 TIME(PS) = 905.000 TEMP(K) = 312.597 PRESS = 0.00 Etotal = 50.75593 Kinetic = 38.20315 Potential = 12.55278 Bond = 15.56915 Angle = 12.87129 Dihed = 4.59639 1-4 VdW = 4.69917 1-4 Elec= 30.13337 Van d Waal = 2.53568 Elect. = -57.85227 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.153420 Last F.E. update: Lambda = 0.134892 Step = 1809000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.134892 F_energy = -0.77226 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1811000 TIME(PS) = 905.500 TEMP(K) = 292.587 PRESS = 0.00 Etotal = 54.33040 Kinetic = 35.75768 Potential = 18.57272 Bond = 12.39870 Angle = 17.51734 Dihed = 5.22912 1-4 VdW = 6.04430 1-4 Elec= 30.09197 Van d Waal = 1.02495 Elect. = -53.73367 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.153420 Last F.E. update: Lambda = 0.134892 Step = 1809000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.134892 F_energy = -0.77226 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 1812000 TIME(PS) = 906.000 TEMP(K) = 244.906 PRESS = 0.00 Etotal = 54.44555 Kinetic = 29.93052 Potential = 24.51503 Bond = 14.83940 Angle = 23.59976 Dihed = 4.33244 1-4 VdW = 4.48436 1-4 Elec= 29.29079 Van d Waal = 0.29740 Elect. = -52.32913 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.153420 Last F.E. update: Lambda = 0.134892 Step = 1809000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.134892 F_energy = -0.77226 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2009000 TIME(PS) = 1004.500 TEMP(K) = 305.008 PRESS = 0.00 Etotal = 54.30925 Kinetic = 37.27577 Potential = 17.03348 Bond = 14.02839 Angle = 17.99293 Dihed = 5.75530 1-4 VdW = 4.95599 1-4 Elec= 29.65446 Van d Waal = 2.09399 Elect. = -57.44759 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.153420 Last F.E. update: Lambda = 0.134892 Step = 1809000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.134892 F_energy = -0.77226 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2010000 TIME(PS) = 1005.000 TEMP(K) = 266.086 PRESS = 0.00 Etotal = 54.27174 Kinetic = 32.51904 Potential = 21.75270 Bond = 11.66257 Angle = 15.98659 Dihed = 9.00486 1-4 VdW = 10.06424 1-4 Elec= 30.75229 Van d Waal = 4.59580 Elect. = -60.31365 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.153420 Last F.E. update: Lambda = 0.153420 Step = 2010000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.153420 F_energy = -0.90783 ELEC = 0.000 NONB = -0.908 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.153420-->0.171117 NWINDOWS= 1 delta(LAMBDA)=0.1769716E-01 dA/d(LAMBDA) [SLOPE]= 5.9578 slope*delta(LAMBDA)= 0.10544 corr. coef.= 0.996572 pts for line= 8.00 delA(for)-delA(rev)= 0.12575E-02 multiplier= 1.0000 delta(free energy): 0.13557 max. dA= -0.13557 min. dA= -0.13557 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 2011000 TIME(PS) = 1005.500 TEMP(K) = 361.145 PRESS = 0.00 Etotal = 59.97442 Kinetic = 44.13641 Potential = 15.83801 Bond = 8.94688 Angle = 18.88553 Dihed = 5.21865 1-4 VdW = 3.82857 1-4 Elec= 29.70626 Van d Waal = 1.32002 Elect. = -52.06789 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.171117 Last F.E. update: Lambda = 0.153420 Step = 2010000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.153420 F_energy = -0.90783 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2012000 TIME(PS) = 1006.000 TEMP(K) = 338.085 PRESS = 0.00 Etotal = 59.93635 Kinetic = 41.31815 Potential = 18.61820 Bond = 7.55590 Angle = 18.63290 Dihed = 6.69050 1-4 VdW = 6.48326 1-4 Elec= 29.85831 Van d Waal = -0.67160 Elect. = -49.93107 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.171117 Last F.E. update: Lambda = 0.153420 Step = 2010000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.153420 F_energy = -0.90783 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2210000 TIME(PS) = 1105.000 TEMP(K) = 268.667 PRESS = 0.00 Etotal = 56.85221 Kinetic = 32.83445 Potential = 24.01776 Bond = 13.39567 Angle = 17.03932 Dihed = 9.76920 1-4 VdW = 5.64819 1-4 Elec= 29.09731 Van d Waal = 1.94097 Elect. = -52.87290 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.171117 Last F.E. update: Lambda = 0.153420 Step = 2010000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.153420 F_energy = -0.90783 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2211000 TIME(PS) = 1105.500 TEMP(K) = 322.605 PRESS = 0.00 Etotal = 56.84469 Kinetic = 39.42625 Potential = 17.41844 Bond = 9.91623 Angle = 16.32303 Dihed = 7.90639 1-4 VdW = 7.06541 1-4 Elec= 30.26480 Van d Waal = 2.95116 Elect. = -57.00858 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.171117 Last F.E. update: Lambda = 0.171117 Step = 2211000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.171117 F_energy = -1.04329 ELEC = 0.000 NONB = -1.043 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.171117-->0.187902 NWINDOWS= 1 delta(LAMBDA)=0.1678473E-01 dA/d(LAMBDA) [SLOPE]= 6.4351 slope*delta(LAMBDA)= 0.10801 corr. coef.= 0.997794 pts for line= 8.00 delA(for)-delA(rev)= 0.10301E-03 multiplier= 1.0000 delta(free energy): 0.13547 max. dA= -0.13547 min. dA= -0.13547 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 2212000 TIME(PS) = 1106.000 TEMP(K) = 276.658 PRESS = 0.00 Etotal = 52.04201 Kinetic = 33.81103 Potential = 18.23098 Bond = 10.80369 Angle = 18.00300 Dihed = 5.89478 1-4 VdW = 6.81556 1-4 Elec= 29.78925 Van d Waal = 2.66324 Elect. = -55.73854 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.187902 Last F.E. update: Lambda = 0.171117 Step = 2211000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.171117 F_energy = -1.04329 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2213000 TIME(PS) = 1106.500 TEMP(K) = 270.947 PRESS = 0.00 Etotal = 52.06438 Kinetic = 33.11311 Potential = 18.95127 Bond = 10.93992 Angle = 21.40598 Dihed = 5.66997 1-4 VdW = 4.79422 1-4 Elec= 30.47556 Van d Waal = 3.81377 Elect. = -58.14815 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.187902 Last F.E. update: Lambda = 0.171117 Step = 2211000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.171117 F_energy = -1.04329 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2214000 TIME(PS) = 1107.000 TEMP(K) = 322.423 PRESS = 0.00 Etotal = 51.97683 Kinetic = 39.40402 Potential = 12.57281 Bond = 10.81734 Angle = 14.81975 Dihed = 5.38109 1-4 VdW = 6.82947 1-4 Elec= 31.11310 Van d Waal = 4.48632 Elect. = -60.87427 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.187902 Last F.E. update: Lambda = 0.171117 Step = 2211000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.171117 F_energy = -1.04329 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2411000 TIME(PS) = 1205.500 TEMP(K) = 306.485 PRESS = 0.00 Etotal = 55.91074 Kinetic = 37.45622 Potential = 18.45452 Bond = 14.85128 Angle = 18.00539 Dihed = 5.70387 1-4 VdW = 5.49766 1-4 Elec= 30.25216 Van d Waal = 2.71772 Elect. = -58.57357 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.187902 Last F.E. update: Lambda = 0.171117 Step = 2211000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.171117 F_energy = -1.04329 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2412000 TIME(PS) = 1206.000 TEMP(K) = 273.303 PRESS = 0.00 Etotal = 55.95404 Kinetic = 33.40098 Potential = 22.55306 Bond = 17.67972 Angle = 18.72145 Dihed = 5.42338 1-4 VdW = 5.28618 1-4 Elec= 30.97297 Van d Waal = 2.51132 Elect. = -58.04195 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.187902 Last F.E. update: Lambda = 0.187902 Step = 2412000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.187902 F_energy = -1.17571 ELEC = 0.000 NONB = -1.176 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.187902-->0.203441 NWINDOWS= 1 delta(LAMBDA)=0.1553980E-01 dA/d(LAMBDA) [SLOPE]= 6.8548 slope*delta(LAMBDA)= 0.10652 corr. coef.= 0.998577 pts for line= 8.00 delA(for)-delA(rev)= 0.30482E-02 multiplier= 1.0000 delta(free energy): 0.13242 max. dA= -0.13242 min. dA= -0.13242 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 2413000 TIME(PS) = 1206.500 TEMP(K) = 332.573 PRESS = 0.00 Etotal = 54.84986 Kinetic = 40.64452 Potential = 14.20534 Bond = 13.88825 Angle = 13.94628 Dihed = 4.86924 1-4 VdW = 5.52421 1-4 Elec= 30.29093 Van d Waal = 2.42495 Elect. = -56.73852 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.203441 Last F.E. update: Lambda = 0.187902 Step = 2412000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.187902 F_energy = -1.17571 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2414000 TIME(PS) = 1207.000 TEMP(K) = 328.481 PRESS = 0.00 Etotal = 54.77594 Kinetic = 40.14447 Potential = 14.63147 Bond = 12.15397 Angle = 15.85672 Dihed = 5.44048 1-4 VdW = 6.07026 1-4 Elec= 29.47955 Van d Waal = 2.10081 Elect. = -56.47032 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.203441 Last F.E. update: Lambda = 0.187902 Step = 2412000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.187902 F_energy = -1.17571 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2612000 TIME(PS) = 1306.000 TEMP(K) = 303.706 PRESS = 0.00 Etotal = 52.86355 Kinetic = 37.11666 Potential = 15.74689 Bond = 11.59672 Angle = 16.39954 Dihed = 6.35410 1-4 VdW = 5.71069 1-4 Elec= 30.41495 Van d Waal = 3.22134 Elect. = -57.95045 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.203441 Last F.E. update: Lambda = 0.187902 Step = 2412000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.187902 F_energy = -1.17571 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2613000 TIME(PS) = 1306.500 TEMP(K) = 301.629 PRESS = 0.00 Etotal = 52.83469 Kinetic = 36.86278 Potential = 15.97190 Bond = 10.45195 Angle = 17.98029 Dihed = 4.65329 1-4 VdW = 6.44753 1-4 Elec= 30.15455 Van d Waal = 1.85470 Elect. = -55.57041 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.203441 Last F.E. update: Lambda = 0.203441 Step = 2613000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.203441 F_energy = -1.29965 ELEC = 0.000 NONB = -1.300 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.203441-->0.218030 NWINDOWS= 1 delta(LAMBDA)=0.1458831E-01 dA/d(LAMBDA) [SLOPE]= 7.1964 slope*delta(LAMBDA)= 0.10498 corr. coef.= 0.999050 pts for line= 8.00 delA(for)-delA(rev)= 0.84842E-02 multiplier= 1.0000 delta(free energy): 0.12393 max. dA= -0.12393 min. dA= -0.12393 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 2614000 TIME(PS) = 1307.000 TEMP(K) = 309.519 PRESS = 0.00 Etotal = 55.98140 Kinetic = 37.82702 Potential = 18.15438 Bond = 15.34329 Angle = 15.06766 Dihed = 5.55126 1-4 VdW = 5.27873 1-4 Elec= 29.75591 Van d Waal = 0.91122 Elect. = -53.75368 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.218030 Last F.E. update: Lambda = 0.203441 Step = 2613000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.203441 F_energy = -1.29965 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2615000 TIME(PS) = 1307.500 TEMP(K) = 288.976 PRESS = 0.00 Etotal = 55.82275 Kinetic = 35.31642 Potential = 20.50633 Bond = 9.34996 Angle = 21.80027 Dihed = 6.39310 1-4 VdW = 6.45068 1-4 Elec= 30.86557 Van d Waal = 6.02417 Elect. = -60.37743 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.218030 Last F.E. update: Lambda = 0.203441 Step = 2613000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.203441 F_energy = -1.29965 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2813000 TIME(PS) = 1406.500 TEMP(K) = 264.941 PRESS = 0.00 Etotal = 53.31847 Kinetic = 32.37904 Potential = 20.93944 Bond = 13.31621 Angle = 20.22468 Dihed = 4.72137 1-4 VdW = 5.22171 1-4 Elec= 29.61866 Van d Waal = 1.81568 Elect. = -53.97889 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.218030 Last F.E. update: Lambda = 0.203441 Step = 2613000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.203441 F_energy = -1.29965 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2814000 TIME(PS) = 1407.000 TEMP(K) = 320.444 PRESS = 0.00 Etotal = 53.18152 Kinetic = 39.16220 Potential = 14.01933 Bond = 13.39562 Angle = 14.38830 Dihed = 4.51313 1-4 VdW = 4.98303 1-4 Elec= 29.52752 Van d Waal = 0.73968 Elect. = -53.52795 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.218030 Last F.E. update: Lambda = 0.218030 Step = 2814000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.218030 F_energy = -1.41913 ELEC = 0.000 NONB = -1.419 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.218030-->0.231926 NWINDOWS= 1 delta(LAMBDA)=0.1389593E-01 dA/d(LAMBDA) [SLOPE]= 7.4847 slope*delta(LAMBDA)= 0.10401 corr. coef.= 0.999358 pts for line= 8.00 delA(for)-delA(rev)= 0.44509E-02 multiplier= 1.0000 delta(free energy): 0.11948 max. dA= -0.11948 min. dA= -0.11948 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 2815000 TIME(PS) = 1407.500 TEMP(K) = 224.179 PRESS = 0.00 Etotal = 45.77283 Kinetic = 27.39738 Potential = 18.37546 Bond = 17.11365 Angle = 14.21718 Dihed = 6.24124 1-4 VdW = 5.91013 1-4 Elec= 30.97167 Van d Waal = 2.09802 Elect. = -58.17645 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.231926 Last F.E. update: Lambda = 0.218030 Step = 2814000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.218030 F_energy = -1.41913 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 2816000 TIME(PS) = 1408.000 TEMP(K) = 290.699 PRESS = 0.00 Etotal = 47.61296 Kinetic = 35.52701 Potential = 12.08594 Bond = 9.77358 Angle = 15.46878 Dihed = 5.72890 1-4 VdW = 6.00705 1-4 Elec= 29.76124 Van d Waal = 1.87966 Elect. = -56.53326 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.231926 Last F.E. update: Lambda = 0.218030 Step = 2814000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.218030 F_energy = -1.41913 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ ...intermediate results deleted.... NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16883000 TIME(PS) = 8441.500 TEMP(K) = 272.644 PRESS = 0.00 Etotal = 51.25042 Kinetic = 33.32051 Potential = 17.92992 Bond = 12.18004 Angle = 17.79313 Dihed = 11.21623 1-4 VdW = 8.47596 1-4 Elec= 31.14969 Van d Waal = -0.85358 Elect. = -62.03155 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.988341 Last F.E. update: Lambda = 0.975997 Step = 16683000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.975997 F_energy = -8.35706 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16884000 TIME(PS) = 8442.000 TEMP(K) = 271.989 PRESS = 0.00 Etotal = 51.27827 Kinetic = 33.24046 Potential = 18.03781 Bond = 14.32688 Angle = 20.81640 Dihed = 7.34666 1-4 VdW = 8.47372 1-4 Elec= 32.65059 Van d Waal = -1.04645 Elect. = -64.52999 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.988341 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 ELEC = 0.000 NONB = -8.457 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.988341-->1.000000 NWINDOWS= 1 delta(LAMBDA)=0.1244709E-01 dA/d(LAMBDA) [SLOPE]= 7.9614 slope*delta(LAMBDA)= 0.99096E-01 corr. coef.= 0.999874 pts for line= 8.00 delA(for)-delA(rev)= 0.52073E-02 multiplier= 1.0000 delta(free energy): 0.99721E-01 max. dA= -0.99721E-01 min. dA= -0.99721E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 16885000 TIME(PS) = 8442.500 TEMP(K) = 307.343 PRESS = 0.00 Etotal = 51.65436 Kinetic = 37.56108 Potential = 14.09328 Bond = 16.88644 Angle = 16.95564 Dihed = 10.53476 1-4 VdW = 8.30894 1-4 Elec= 32.60045 Van d Waal = 1.59607 Elect. = -72.78902 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16886000 TIME(PS) = 8443.000 TEMP(K) = 273.978 PRESS = 0.00 Etotal = 51.61953 Kinetic = 33.48342 Potential = 18.13611 Bond = 12.93876 Angle = 20.43539 Dihed = 9.69783 1-4 VdW = 9.73186 1-4 Elec= 32.96663 Van d Waal = -2.02996 Elect. = -65.60440 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16887000 TIME(PS) = 8443.500 TEMP(K) = 314.856 PRESS = 0.00 Etotal = 51.63124 Kinetic = 38.47927 Potential = 13.15196 Bond = 12.29775 Angle = 19.69545 Dihed = 8.99737 1-4 VdW = 9.15554 1-4 Elec= 32.92999 Van d Waal = -0.21810 Elect. = -69.70603 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16888000 TIME(PS) = 8444.000 TEMP(K) = 288.456 PRESS = 0.00 Etotal = 51.65417 Kinetic = 35.25284 Potential = 16.40134 Bond = 11.51912 Angle = 20.60664 Dihed = 9.73770 1-4 VdW = 7.46389 1-4 Elec= 31.77940 Van d Waal = -0.53615 Elect. = -64.16927 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16889000 TIME(PS) = 8444.500 TEMP(K) = 237.561 PRESS = 0.00 Etotal = 51.68086 Kinetic = 29.03292 Potential = 22.64794 Bond = 13.21546 Angle = 26.29107 Dihed = 10.86611 1-4 VdW = 8.85771 1-4 Elec= 33.19878 Van d Waal = 0.23594 Elect. = -70.01712 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16890000 TIME(PS) = 8445.000 TEMP(K) = 266.114 PRESS = 0.00 Etotal = 51.75586 Kinetic = 32.52242 Potential = 19.23344 Bond = 17.61621 Angle = 20.35029 Dihed = 10.85432 1-4 VdW = 5.86063 1-4 Elec= 30.93105 Van d Waal = -1.79941 Elect. = -64.57966 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16891000 TIME(PS) = 8445.500 TEMP(K) = 320.680 PRESS = 0.00 Etotal = 51.61201 Kinetic = 39.19101 Potential = 12.42100 Bond = 15.53413 Angle = 14.08481 Dihed = 6.88467 1-4 VdW = 8.74304 1-4 Elec= 30.46904 Van d Waal = -1.91856 Elect. = -61.37614 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16892000 TIME(PS) = 8446.000 TEMP(K) = 277.499 PRESS = 0.00 Etotal = 56.85254 Kinetic = 33.91373 Potential = 22.93881 Bond = 18.74319 Angle = 17.66041 Dihed = 12.64197 1-4 VdW = 8.64249 1-4 Elec= 32.06462 Van d Waal = 0.27765 Elect. = -67.09152 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16893000 TIME(PS) = 8446.500 TEMP(K) = 311.622 PRESS = 0.00 Etotal = 56.81882 Kinetic = 38.08408 Potential = 18.73475 Bond = 14.22194 Angle = 20.23238 Dihed = 9.34042 1-4 VdW = 7.13753 1-4 Elec= 31.41215 Van d Waal = -1.22627 Elect. = -62.38340 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16894000 TIME(PS) = 8447.000 TEMP(K) = 373.844 PRESS = 0.00 Etotal = 56.78274 Kinetic = 45.68831 Potential = 11.09443 Bond = 12.05263 Angle = 16.00018 Dihed = 6.88520 1-4 VdW = 7.96939 1-4 Elec= 32.13845 Van d Waal = 0.35194 Elect. = -64.30336 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16895000 TIME(PS) = 8447.500 TEMP(K) = 336.285 PRESS = 0.00 Etotal = 56.23764 Kinetic = 41.09816 Potential = 15.13948 Bond = 9.84435 Angle = 22.90174 Dihed = 7.62674 1-4 VdW = 6.14142 1-4 Elec= 30.59222 Van d Waal = -0.85751 Elect. = -61.10948 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16896000 TIME(PS) = 8448.000 TEMP(K) = 331.027 PRESS = 0.00 Etotal = 56.39890 Kinetic = 40.45553 Potential = 15.94337 Bond = 17.03058 Angle = 15.90128 Dihed = 6.32037 1-4 VdW = 9.92679 1-4 Elec= 32.64234 Van d Waal = -1.09119 Elect. = -64.78680 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16897000 TIME(PS) = 8448.500 TEMP(K) = 293.528 PRESS = 0.00 Etotal = 56.48368 Kinetic = 35.87269 Potential = 20.61099 Bond = 18.34095 Angle = 20.56589 Dihed = 8.18682 1-4 VdW = 5.12770 1-4 Elec= 30.85541 Van d Waal = -2.09953 Elect. = -60.36625 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16898000 TIME(PS) = 8449.000 TEMP(K) = 357.609 PRESS = 0.00 Etotal = 56.29407 Kinetic = 43.70416 Potential = 12.58991 Bond = 11.88749 Angle = 15.92964 Dihed = 8.37725 1-4 VdW = 8.63409 1-4 Elec= 32.54497 Van d Waal = -3.71211 Elect. = -61.07143 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16899000 TIME(PS) = 8449.500 TEMP(K) = 291.654 PRESS = 0.00 Etotal = 50.21872 Kinetic = 35.64368 Potential = 14.57504 Bond = 12.26361 Angle = 17.55016 Dihed = 8.75591 1-4 VdW = 7.70953 1-4 Elec= 31.12703 Van d Waal = 1.48796 Elect. = -64.31916 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16900000 TIME(PS) = 8450.000 TEMP(K) = 308.267 PRESS = 0.00 Etotal = 50.22545 Kinetic = 37.67396 Potential = 12.55148 Bond = 16.48017 Angle = 13.67060 Dihed = 9.10345 1-4 VdW = 8.08083 1-4 Elec= 32.59349 Van d Waal = 1.37765 Elect. = -68.75471 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16901000 TIME(PS) = 8450.500 TEMP(K) = 300.908 PRESS = 0.00 Etotal = 50.23936 Kinetic = 36.77471 Potential = 13.46465 Bond = 15.03093 Angle = 19.22539 Dihed = 9.21317 1-4 VdW = 9.07628 1-4 Elec= 33.14368 Van d Waal = 2.01270 Elect. = -74.23751 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16902000 TIME(PS) = 8451.000 TEMP(K) = 309.990 PRESS = 0.00 Etotal = 50.20490 Kinetic = 37.88459 Potential = 12.32031 Bond = 13.41002 Angle = 17.23222 Dihed = 10.88120 1-4 VdW = 8.46181 1-4 Elec= 32.07576 Van d Waal = 0.49291 Elect. = -70.23360 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16903000 TIME(PS) = 8451.500 TEMP(K) = 334.092 PRESS = 0.00 Etotal = 53.61646 Kinetic = 40.83010 Potential = 12.78636 Bond = 17.69350 Angle = 17.17571 Dihed = 7.50836 1-4 VdW = 6.24712 1-4 Elec= 31.49646 Van d Waal = -1.49903 Elect. = -65.83577 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16904000 TIME(PS) = 8452.000 TEMP(K) = 329.100 PRESS = 0.00 Etotal = 52.40115 Kinetic = 40.22005 Potential = 12.18110 Bond = 9.46224 Angle = 20.61052 Dihed = 9.86476 1-4 VdW = 5.92924 1-4 Elec= 30.75809 Van d Waal = -1.85266 Elect. = -62.59109 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16905000 TIME(PS) = 8452.500 TEMP(K) = 345.181 PRESS = 0.00 Etotal = 52.48181 Kinetic = 42.18540 Potential = 10.29641 Bond = 9.02537 Angle = 23.64065 Dihed = 9.44974 1-4 VdW = 6.62831 1-4 Elec= 31.70065 Van d Waal = 1.79645 Elect. = -71.94476 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16906000 TIME(PS) = 8453.000 TEMP(K) = 299.880 PRESS = 0.00 Etotal = 52.56852 Kinetic = 36.64902 Potential = 15.91950 Bond = 13.25037 Angle = 24.89218 Dihed = 10.25378 1-4 VdW = 5.91024 1-4 Elec= 32.15697 Van d Waal = 1.74468 Elect. = -72.28873 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16907000 TIME(PS) = 8453.500 TEMP(K) = 275.869 PRESS = 0.00 Etotal = 52.63208 Kinetic = 33.71454 Potential = 18.91754 Bond = 14.19943 Angle = 21.22548 Dihed = 10.43123 1-4 VdW = 6.10548 1-4 Elec= 31.85135 Van d Waal = -1.65350 Elect. = -63.24193 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16908000 TIME(PS) = 8454.000 TEMP(K) = 326.308 PRESS = 0.00 Etotal = 52.52691 Kinetic = 39.87883 Potential = 12.64808 Bond = 11.75747 Angle = 19.92937 Dihed = 12.16606 1-4 VdW = 7.19944 1-4 Elec= 32.39946 Van d Waal = 1.03227 Elect. = -71.83599 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16909000 TIME(PS) = 8454.500 TEMP(K) = 307.645 PRESS = 0.00 Etotal = 49.91204 Kinetic = 37.59806 Potential = 12.31398 Bond = 12.04761 Angle = 20.40316 Dihed = 10.87949 1-4 VdW = 8.11622 1-4 Elec= 33.11212 Van d Waal = 2.96081 Elect. = -75.20543 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16910000 TIME(PS) = 8455.000 TEMP(K) = 302.855 PRESS = 0.00 Etotal = 49.88324 Kinetic = 37.01266 Potential = 12.87058 Bond = 12.25109 Angle = 17.49110 Dihed = 10.04949 1-4 VdW = 7.16674 1-4 Elec= 31.50814 Van d Waal = -1.41432 Elect. = -64.18165 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16911000 TIME(PS) = 8455.500 TEMP(K) = 241.392 PRESS = 0.00 Etotal = 47.53904 Kinetic = 29.50109 Potential = 18.03795 Bond = 15.41967 Angle = 18.87038 Dihed = 7.14826 1-4 VdW = 5.77602 1-4 Elec= 30.70331 Van d Waal = -2.43321 Elect. = -57.44648 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16912000 TIME(PS) = 8456.000 TEMP(K) = 262.468 PRESS = 0.00 Etotal = 47.52546 Kinetic = 32.07680 Potential = 15.44866 Bond = 14.91075 Angle = 18.68325 Dihed = 7.62704 1-4 VdW = 8.51506 1-4 Elec= 32.43020 Van d Waal = -0.74391 Elect. = -65.97372 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16913000 TIME(PS) = 8456.500 TEMP(K) = 299.522 PRESS = 0.00 Etotal = 47.36466 Kinetic = 36.60526 Potential = 10.75940 Bond = 10.20035 Angle = 18.59351 Dihed = 9.66813 1-4 VdW = 6.36225 1-4 Elec= 31.69269 Van d Waal = -2.32752 Elect. = -63.43001 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16914000 TIME(PS) = 8457.000 TEMP(K) = 312.643 PRESS = 0.00 Etotal = 47.36558 Kinetic = 38.20885 Potential = 9.15673 Bond = 12.68341 Angle = 15.14464 Dihed = 7.12210 1-4 VdW = 6.05695 1-4 Elec= 30.98290 Van d Waal = -1.46744 Elect. = -61.36583 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16915000 TIME(PS) = 8457.500 TEMP(K) = 317.306 PRESS = 0.00 Etotal = 47.34882 Kinetic = 38.77867 Potential = 8.57015 Bond = 13.88930 Angle = 12.31245 Dihed = 8.50600 1-4 VdW = 6.34758 1-4 Elec= 30.53930 Van d Waal = -0.13892 Elect. = -62.88557 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16916000 TIME(PS) = 8458.000 TEMP(K) = 258.291 PRESS = 0.00 Etotal = 55.33543 Kinetic = 31.56637 Potential = 23.76905 Bond = 16.71132 Angle = 20.80378 Dihed = 9.80587 1-4 VdW = 8.00019 1-4 Elec= 30.92646 Van d Waal = -0.61586 Elect. = -61.86270 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16917000 TIME(PS) = 8458.500 TEMP(K) = 357.199 PRESS = 0.00 Etotal = 55.28543 Kinetic = 43.65408 Potential = 11.63135 Bond = 12.65362 Angle = 15.73742 Dihed = 7.87845 1-4 VdW = 8.67396 1-4 Elec= 31.99284 Van d Waal = 0.22622 Elect. = -65.53116 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16918000 TIME(PS) = 8459.000 TEMP(K) = 254.484 PRESS = 0.00 Etotal = 55.25259 Kinetic = 31.10110 Potential = 24.15149 Bond = 13.72635 Angle = 26.17851 Dihed = 10.51623 1-4 VdW = 5.84296 1-4 Elec= 30.59711 Van d Waal = -1.63975 Elect. = -61.06991 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16919000 TIME(PS) = 8459.500 TEMP(K) = 277.462 PRESS = 0.00 Etotal = 55.36177 Kinetic = 33.90928 Potential = 21.45249 Bond = 19.24978 Angle = 18.10017 Dihed = 8.65970 1-4 VdW = 7.80112 1-4 Elec= 32.10916 Van d Waal = -2.80997 Elect. = -61.65747 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16920000 TIME(PS) = 8460.000 TEMP(K) = 280.258 PRESS = 0.00 Etotal = 55.24086 Kinetic = 34.25102 Potential = 20.98984 Bond = 15.49396 Angle = 21.91010 Dihed = 6.97886 1-4 VdW = 5.61368 1-4 Elec= 30.50858 Van d Waal = -2.68536 Elect. = -56.82997 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16921000 TIME(PS) = 8460.500 TEMP(K) = 351.620 PRESS = 0.00 Etotal = 55.18467 Kinetic = 42.97228 Potential = 12.21239 Bond = 13.52666 Angle = 15.09551 Dihed = 8.96792 1-4 VdW = 8.15127 1-4 Elec= 31.38273 Van d Waal = -0.36633 Elect. = -64.54538 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16922000 TIME(PS) = 8461.000 TEMP(K) = 312.279 PRESS = 0.00 Etotal = 55.25213 Kinetic = 38.16437 Potential = 17.08776 Bond = 16.49737 Angle = 18.83793 Dihed = 10.00234 1-4 VdW = 7.43534 1-4 Elec= 32.19100 Van d Waal = -0.61750 Elect. = -67.25872 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16923000 TIME(PS) = 8461.500 TEMP(K) = 335.084 PRESS = 0.00 Etotal = 55.18445 Kinetic = 40.95138 Potential = 14.23307 Bond = 12.27818 Angle = 18.18889 Dihed = 6.67514 1-4 VdW = 6.79939 1-4 Elec= 31.06375 Van d Waal = 0.46932 Elect. = -61.24159 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16924000 TIME(PS) = 8462.000 TEMP(K) = 280.345 PRESS = 0.00 Etotal = 55.26742 Kinetic = 34.26157 Potential = 21.00585 Bond = 14.66152 Angle = 21.99060 Dihed = 11.29880 1-4 VdW = 9.77189 1-4 Elec= 33.12217 Van d Waal = 0.14640 Elect. = -69.98554 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16925000 TIME(PS) = 8462.500 TEMP(K) = 255.326 PRESS = 0.00 Etotal = 41.32953 Kinetic = 31.20403 Potential = 10.12549 Bond = 10.74878 Angle = 19.65682 Dihed = 8.24295 1-4 VdW = 8.30912 1-4 Elec= 33.15773 Van d Waal = 1.55378 Elect. = -71.54368 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16926000 TIME(PS) = 8463.000 TEMP(K) = 302.683 PRESS = 0.00 Etotal = 50.98365 Kinetic = 36.99157 Potential = 13.99208 Bond = 13.83709 Angle = 20.83806 Dihed = 10.04754 1-4 VdW = 5.10467 1-4 Elec= 31.11163 Van d Waal = 0.16823 Elect. = -67.11514 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16927000 TIME(PS) = 8463.500 TEMP(K) = 318.380 PRESS = 0.00 Etotal = 50.69285 Kinetic = 38.90991 Potential = 11.78294 Bond = 9.90165 Angle = 21.96656 Dihed = 9.59129 1-4 VdW = 7.56754 1-4 Elec= 32.02185 Van d Waal = -0.33262 Elect. = -68.93334 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16928000 TIME(PS) = 8464.000 TEMP(K) = 264.715 PRESS = 0.00 Etotal = 46.32250 Kinetic = 32.35141 Potential = 13.97109 Bond = 9.39680 Angle = 20.40026 Dihed = 8.24468 1-4 VdW = 10.12342 1-4 Elec= 32.77823 Van d Waal = -0.56467 Elect. = -66.40762 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16929000 TIME(PS) = 8464.500 TEMP(K) = 302.697 PRESS = 0.00 Etotal = 46.35891 Kinetic = 36.99326 Potential = 9.36566 Bond = 13.37663 Angle = 15.60409 Dihed = 10.74697 1-4 VdW = 7.50339 1-4 Elec= 32.39877 Van d Waal = 2.21138 Elect. = -72.47557 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16930000 TIME(PS) = 8465.000 TEMP(K) = 306.297 PRESS = 0.00 Etotal = 46.32437 Kinetic = 37.43329 Potential = 8.89108 Bond = 12.13305 Angle = 17.16433 Dihed = 12.57170 1-4 VdW = 7.36810 1-4 Elec= 33.12169 Van d Waal = 2.52177 Elect. = -75.98957 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16931000 TIME(PS) = 8465.500 TEMP(K) = 277.141 PRESS = 0.00 Etotal = 46.42057 Kinetic = 33.87000 Potential = 12.55057 Bond = 13.12253 Angle = 18.84583 Dihed = 10.31047 1-4 VdW = 6.90697 1-4 Elec= 31.86877 Van d Waal = -0.87119 Elect. = -67.63281 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16932000 TIME(PS) = 8466.000 TEMP(K) = 315.000 PRESS = 0.00 Etotal = 46.42663 Kinetic = 38.49683 Potential = 7.92980 Bond = 12.87228 Angle = 15.16746 Dihed = 10.05667 1-4 VdW = 6.64808 1-4 Elec= 32.57184 Van d Waal = -0.15219 Elect. = -69.23436 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16933000 TIME(PS) = 8466.500 TEMP(K) = 385.391 PRESS = 0.00 Etotal = 60.29350 Kinetic = 47.09948 Potential = 13.19401 Bond = 9.30122 Angle = 21.87296 Dihed = 8.90530 1-4 VdW = 7.93949 1-4 Elec= 31.25751 Van d Waal = -0.87563 Elect. = -65.20682 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16934000 TIME(PS) = 8467.000 TEMP(K) = 248.842 PRESS = 0.00 Etotal = 44.54395 Kinetic = 30.41154 Potential = 14.13241 Bond = 16.59470 Angle = 17.51389 Dihed = 8.97002 1-4 VdW = 5.89936 1-4 Elec= 31.22858 Van d Waal = -0.60081 Elect. = -65.47332 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16935000 TIME(PS) = 8467.500 TEMP(K) = 294.989 PRESS = 0.00 Etotal = 44.44441 Kinetic = 36.05133 Potential = 8.39308 Bond = 9.89294 Angle = 17.02789 Dihed = 9.51979 1-4 VdW = 7.10404 1-4 Elec= 32.15944 Van d Waal = -2.18255 Elect. = -65.12846 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16936000 TIME(PS) = 8468.000 TEMP(K) = 309.289 PRESS = 0.00 Etotal = 53.33926 Kinetic = 37.79896 Potential = 15.54030 Bond = 12.42363 Angle = 20.17981 Dihed = 8.72694 1-4 VdW = 8.23941 1-4 Elec= 32.87739 Van d Waal = -1.23812 Elect. = -65.66876 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16937000 TIME(PS) = 8468.500 TEMP(K) = 314.648 PRESS = 0.00 Etotal = 53.33805 Kinetic = 38.45387 Potential = 14.88418 Bond = 13.60810 Angle = 20.53206 Dihed = 9.84960 1-4 VdW = 5.72667 1-4 Elec= 31.41707 Van d Waal = 2.08880 Elect. = -68.33813 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16938000 TIME(PS) = 8469.000 TEMP(K) = 300.793 PRESS = 0.00 Etotal = 42.91172 Kinetic = 36.76060 Potential = 6.15113 Bond = 10.94991 Angle = 15.79401 Dihed = 10.61743 1-4 VdW = 6.89484 1-4 Elec= 31.65518 Van d Waal = 1.10598 Elect. = -70.86622 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16939000 TIME(PS) = 8469.500 TEMP(K) = 262.659 PRESS = 0.00 Etotal = 43.01219 Kinetic = 32.10021 Potential = 10.91198 Bond = 8.44198 Angle = 18.80472 Dihed = 8.81025 1-4 VdW = 6.70678 1-4 Elec= 31.73962 Van d Waal = -0.47036 Elect. = -63.12100 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.988341 F_energy = -8.45678 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16940000 TIME(PS) = 8470.000 TEMP(K) = 287.054 PRESS = 0.00 Etotal = 42.94280 Kinetic = 35.08149 Potential = 7.86132 Bond = 9.96511 Angle = 13.38559 Dihed = 7.55447 1-4 VdW = 6.06899 1-4 Elec= 31.30694 Van d Waal = -2.25275 Elect. = -58.16703 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 0.988341 Step = 16884000 Method = T.I. Accumulated