--------------------------------------- GIBBS Version 5 AMBER/UCSF(1997) -------------------------------------- [-O]verwriting output File Assignments: ----------------- |PIN : gib0.in |POUT : gib_k.out |PCOORD : gib_k.crd |PVEL : PVEL |PEN : PEN |PPARM : ../setup/crown_na_k.top |PINCRD : gib_na_k.rst |PREFC : PREFC |PREST : gib_k.rst |PINFO : PINFO |MICSTAT : MICSTAT |CONSTMAT: CONSTMAT |CNSTSCRT: CNSTSCRT |PATNRG : PATNRG Here is the input file: # Using gibbs for MD of the perturbed state # in vacuum, distance-dependent dielectric # all solute-solute interactions, no pairlist calc &cntrl irest=0, ntx=5, init=4, nstlim=5000, dt=0.0005, ntt=1, 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, nstmeq=1, ntpr=1, ntwx=5, &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 -------------------------- # Using gibbs for MD of the perturbed state 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 = 1 TEMP0 = 300.000 DTEMP = 10.000 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 = 90000000 ISVAT = 1 NSTLIM= 5000 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 = 1 NTWX = 5 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= 0 NSTMEQ= 1 NSTMUL= 2 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 = 1 -------------------- 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 Window Free Energy Perturbation ------------------ READING ATOMIC COORDINATES AND VELOCITIES ----------------------------------------- Title: # Thermodynamic integration with dynamic windows 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: 0.05 (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) = 253.398 PRESS = 0.00 Etotal = 54.98845 Kinetic = 32.47897 Potential = 22.50948 Bond = 10.43206 Angle = 21.50753 Dihed = 6.15375 1-4 VdW = 5.69028 1-4 Elec= 29.87894 Van d Waal = 4.86433 Elect. = -56.01742 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 = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000100 F_energy = 0.00000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.001 TEMP(K) = 244.839 PRESS = 0.00 Etotal = 55.04223 Kinetic = 31.38201 Potential = 23.66022 Bond = 11.16793 Angle = 21.86636 Dihed = 6.20809 1-4 VdW = 5.68526 1-4 Elec= 29.91032 Van d Waal = 4.84703 Elect. = -56.02478 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 = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000100 F_energy = 0.00000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 3 TIME(PS) = 0.002 TEMP(K) = 239.675 PRESS = 0.00 Etotal = 55.08525 Kinetic = 30.72008 Potential = 24.36517 Bond = 11.59869 Angle = 22.12055 Dihed = 6.25634 1-4 VdW = 5.65739 1-4 Elec= 29.94106 Van d Waal = 4.82231 Elect. = -56.03117 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 = 3 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000100 F_energy = -0.00044 ELEC = 0.000 NONB = 0.000 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00000 ELEC = 0.000 NONB = 0.000 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 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): 0.44224E-03 max. dA= -0.44224E-03 min. dA= -0.44224E-03 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 4 TIME(PS) = 0.002 TEMP(K) = 239.420 PRESS = 0.00 Etotal = 55.10812 Kinetic = 30.68734 Potential = 24.42078 Bond = 11.52055 Angle = 22.26742 Dihed = 6.29826 1-4 VdW = 5.60932 1-4 Elec= 29.97099 Van d Waal = 4.79080 Elect. = -56.03655 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 = 3 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000100 F_energy = -0.00044 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 5 TIME(PS) = 0.003 TEMP(K) = 244.300 PRESS = 0.00 Etotal = 55.10858 Kinetic = 31.31293 Potential = 23.79565 Bond = 10.88941 Angle = 22.31346 Dihed = 6.33386 1-4 VdW = 5.54508 1-4 Elec= 29.99998 Van d Waal = 4.75477 Elect. = -56.04090 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 = 3 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000100 F_energy = -0.00044 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 6 TIME(PS) = 0.003 TEMP(K) = 253.162 PRESS = 0.00 Etotal = 55.08982 Kinetic = 32.44874 Potential = 22.64108 Bond = 9.83782 Angle = 22.27151 Dihed = 6.36332 1-4 VdW = 5.46940 1-4 Elec= 30.02790 Van d Waal = 4.71536 Elect. = -56.04424 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 = 6 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000200 F_energy = -0.00089 ELEC = 0.000 NONB = -0.001 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00044 ELEC = 0.000 NONB = 0.000 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 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]= 4.4393 slope*delta(LAMBDA)= 0.44393E-03 corr. coef.= 1.000000 pts for line= 2.00 delA(for)-delA(rev)= 0.13298E-05 multiplier= 1.0000 delta(free energy): 0.44393E-03 max. dA= -0.44393E-03 min. dA= -0.44393E-03 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 7 TIME(PS) = 0.004 TEMP(K) = 263.785 PRESS = 0.00 Etotal = 55.06074 Kinetic = 33.81034 Potential = 21.25040 Bond = 8.63669 Angle = 22.15795 Dihed = 6.38688 1-4 VdW = 5.38709 1-4 Elec= 30.05465 Van d Waal = 4.67378 Elect. = -56.04664 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 = 6 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000200 F_energy = -0.00089 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00044 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 8 TIME(PS) = 0.004 TEMP(K) = 273.527 PRESS = 0.00 Etotal = 55.03452 Kinetic = 35.05904 Potential = 19.97548 Bond = 7.61313 Angle = 21.99061 Dihed = 6.40477 1-4 VdW = 5.30259 1-4 Elec= 30.08015 Van d Waal = 4.63246 Elect. = -56.04824 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 = 6 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.000200 F_energy = -0.00089 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000000 F_energy = 0.00044 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 9 TIME(PS) = 0.005 TEMP(K) = 280.092 PRESS = 0.00 Etotal = 55.02217 Kinetic = 35.90046 Potential = 19.12170 Bond = 7.04976 Angle = 21.78762 Dihed = 6.41722 1-4 VdW = 5.21982 1-4 Elec= 30.10431 Van d Waal = 4.59222 Elect. = -56.04924 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 = 9 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.022726 F_energy = -0.11002 ELEC = 0.000 NONB = -0.110 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000100 F_energy = 0.00089 ELEC = 0.000 NONB = 0.001 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.000200-->0.022726 NWINDOWS= 1 delta(LAMBDA)=0.2252594E-01 dA/d(LAMBDA) [SLOPE]= 547.89 slope*delta(LAMBDA)= 12.342 corr. coef.= 0.867778 pts for line= 3.00 delA(for)-delA(rev)= 0.69367E-06 multiplier= 1.0000 delta(free energy): 0.10913 max. dA= -0.10913 min. dA= -0.10913 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 10 TIME(PS) = 0.005 TEMP(K) = 282.191 PRESS = 0.00 Etotal = 54.92162 Kinetic = 36.16952 Potential = 18.75210 Bond = 7.09710 Angle = 21.56654 Dihed = 6.42436 1-4 VdW = 5.14212 1-4 Elec= 30.12707 Van d Waal = 4.44486 Elect. = -56.04995 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.022726 Last F.E. update: Lambda = 0.000200 Step = 9 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.022726 F_energy = -0.11002 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000100 F_energy = 0.00089 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 11 TIME(PS) = 0.006 TEMP(K) = 279.902 PRESS = 0.00 Etotal = 54.95169 Kinetic = 35.87617 Potential = 19.07552 Bond = 7.72645 Angle = 21.34343 Dihed = 6.42631 1-4 VdW = 5.07241 1-4 Elec= 30.14841 Van d Waal = 4.40929 Elect. = -56.05077 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.022726 Last F.E. update: Lambda = 0.000200 Step = 9 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.022726 F_energy = -0.11002 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000100 F_energy = 0.00089 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 12 TIME(PS) = 0.006 TEMP(K) = 274.613 PRESS = 0.00 Etotal = 54.99696 Kinetic = 35.19827 Potential = 19.79869 Bond = 8.73774 Angle = 21.13168 Dihed = 6.42314 1-4 VdW = 5.01335 1-4 Elec= 30.16831 Van d Waal = 4.37661 Elect. = -56.05214 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.022726 Last F.E. update: Lambda = 0.022726 Step = 12 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.022908 F_energy = -0.11097 ELEC = 0.000 NONB = -0.111 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000200 F_energy = 0.11004 ELEC = 0.000 NONB = 0.110 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.022726-->0.022908 NWINDOWS= 1 delta(LAMBDA)=0.1825194E-03 dA/d(LAMBDA) [SLOPE]= 0.42384E-01 slope*delta(LAMBDA)= 0.77359E-05 corr. coef.= 1.000000 pts for line= 2.00 delA(for)-delA(rev)= 0.22521E-04 multiplier= 1.0000 delta(free energy): 0.95474E-03 max. dA= -0.95474E-03 min. dA= -0.95474E-03 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 1 NSTEP = 13 TIME(PS) = 0.007 TEMP(K) = 268.571 PRESS = 0.00 Etotal = 55.04539 Kinetic = 34.42372 Potential = 20.62167 Bond = 9.82027 Angle = 20.94088 Dihed = 6.41502 1-4 VdW = 4.96742 1-4 Elec= 30.18682 Van d Waal = 4.34584 Elect. = -56.05457 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.022908 Last F.E. update: Lambda = 0.022726 Step = 12 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.022908 F_energy = -0.11097 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000200 F_energy = 0.11004 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 14 TIME(PS) = 0.007 TEMP(K) = 264.169 PRESS = 0.00 Etotal = 55.08642 Kinetic = 33.85958 Potential = 21.22683 Bond = 10.64770 Angle = 20.77596 Dihed = 6.40216 1-4 VdW = 4.93696 1-4 Elec= 30.20400 Van d Waal = 4.31868 Elect. = -56.05862 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.022908 Last F.E. update: Lambda = 0.022726 Step = 12 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.022908 F_energy = -0.11097 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000200 F_energy = 0.11004 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 15 TIME(PS) = 0.008 TEMP(K) = 263.202 PRESS = 0.00 Etotal = 55.10904 Kinetic = 33.73567 Potential = 21.37337 Bond = 10.97870 Angle = 20.63665 Dihed = 6.38493 1-4 VdW = 4.92406 1-4 Elec= 30.21995 Van d Waal = 4.29389 Elect. = -56.06481 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.022908 Last F.E. update: Lambda = 0.022726 Step = 12 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.022908 F_energy = -0.11097 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.000200 F_energy = 0.11004 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 16 TIME(PS) = 0.008 TEMP(K) = 266.297 PRESS = 0.00 Etotal = 55.10876 Kinetic = 34.13232 Potential = 20.97644 Bond = 10.73261 Angle = 20.51732 Dihed = 6.36381 1-4 VdW = 4.93039 1-4 Elec= 30.23480 Van d Waal = 4.27119 Elect. = -56.07367 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.022908 Last F.E. update: Lambda = 0.022908 Step = 16 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.038041 F_energy = -0.19370 ELEC = 0.000 NONB = -0.194 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.022726 F_energy = 0.11100 ELEC = 0.000 NONB = 0.111 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.022908-->0.038041 NWINDOWS= 1 delta(LAMBDA)=0.1513253E-01 dA/d(LAMBDA) [SLOPE]= 453.25 slope*delta(LAMBDA)= 6.8588 corr. coef.= 1.000000 pts for line= 2.00 delA(for)-delA(rev)= 0.13095E-05 multiplier= 1.0000 delta(free energy): 0.82726E-01 max. dA= -0.82726E-01 min. dA= -0.82726E-01 # Restarts due to AMXRST= 1 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 17 TIME(PS) = 0.009 TEMP(K) = 272.712 PRESS = 0.00 Etotal = 55.00539 Kinetic = 34.95457 Potential = 20.05082 Bond = 10.01659 Angle = 20.40708 Dihed = 6.33938 1-4 VdW = 4.95701 1-4 Elec= 30.24869 Van d Waal = 4.16768 Elect. = -56.08563 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.038041 Last F.E. update: Lambda = 0.022908 Step = 16 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.038041 F_energy = -0.19370 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.022726 F_energy = 0.11100 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 18 TIME(PS) = 0.009 TEMP(K) = 280.568 PRESS = 0.00 Etotal = 54.97316 Kinetic = 35.96154 Potential = 19.01161 Bond = 9.09519 Angle = 20.29051 Dihed = 6.31233 1-4 VdW = 5.00420 1-4 Elec= 30.26178 Van d Waal = 4.14865 Elect. = -56.10105 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.038041 Last F.E. update: Lambda = 0.022908 Step = 16 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.038041 F_energy = -0.19370 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.022726 F_energy = 0.11100 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 19 TIME(PS) = 0.010 TEMP(K) = 287.440 PRESS = 0.00 Etotal = 54.94198 Kinetic = 36.84223 Potential = 18.09975 Bond = 8.31042 Angle = 20.14919 Dihed = 6.28342 1-4 VdW = 5.07125 1-4 Elec= 30.27421 Van d Waal = 4.13136 Elect. = -56.12011 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.038041 Last F.E. update: Lambda = 0.038041 Step = 19 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.038262 F_energy = -0.19496 ELEC = 0.000 NONB = -0.195 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.022908 F_energy = 0.19358 ELEC = 0.000 NONB = 0.194 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.038041-->0.038262 NWINDOWS= 1 delta(LAMBDA)=0.2206300E-03 dA/d(LAMBDA) [SLOPE]= 4.4525 slope*delta(LAMBDA)= 0.98235E-03 corr. coef.= 0.830602 pts for line= 6.00 delA(for)-delA(rev)= 0.14494E-03 multiplier= 1.0000 delta(free energy): 0.12562E-02 max. dA= -0.12562E-02 min. dA= -0.12562E-02 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 20 TIME(PS) = 0.010 TEMP(K) = 291.126 PRESS = 0.00 Etotal = 54.92310 Kinetic = 37.31471 Potential = 17.60839 Bond = 7.97618 Angle = 19.96436 Dihed = 6.25351 1-4 VdW = 5.15643 1-4 Elec= 30.28613 Van d Waal = 4.11463 Elect. = -56.14285 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.038262 Last F.E. update: Lambda = 0.038041 Step = 19 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.038262 F_energy = -0.19496 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.022908 F_energy = 0.19358 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 21 TIME(PS) = 0.011 TEMP(K) = 290.370 PRESS = 0.00 Etotal = 54.92741 Kinetic = 37.21779 Potential = 17.70962 Bond = 8.27893 Angle = 19.72055 Dihed = 6.22365 1-4 VdW = 5.25697 1-4 Elec= 30.29766 Van d Waal = 4.10100 Elect. = -56.16913 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.038262 Last F.E. update: Lambda = 0.038041 Step = 19 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.038262 F_energy = -0.19496 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.022908 F_energy = 0.19358 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 22 TIME(PS) = 0.011 TEMP(K) = 285.283 PRESS = 0.00 Etotal = 54.95513 Kinetic = 36.56589 Potential = 18.38924 Bond = 9.21568 Angle = 19.40984 Dihed = 6.19505 1-4 VdW = 5.36919 1-4 Elec= 30.30893 Van d Waal = 4.08921 Elect. = -56.19865 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.038262 Last F.E. update: Lambda = 0.038262 Step = 22 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.060721 F_energy = -0.32990 ELEC = 0.000 NONB = -0.330 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.038041 F_energy = 0.19483 ELEC = 0.000 NONB = 0.195 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.038262-->0.060721 NWINDOWS= 1 delta(LAMBDA)=0.2245951E-01 dA/d(LAMBDA) [SLOPE]= 5.8258 slope*delta(LAMBDA)= 0.13085 corr. coef.= 0.865732 pts for line= 7.00 delA(for)-delA(rev)= 0.24224E-05 multiplier= 1.0000 delta(free energy): 0.13495 max. dA= -0.13495 min. dA= -0.13495 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 23 TIME(PS) = 0.012 TEMP(K) = 277.349 PRESS = 0.00 Etotal = 54.86538 Kinetic = 35.54891 Potential = 19.31647 Bond = 10.58929 Angle = 19.03591 Dihed = 6.16917 1-4 VdW = 5.48875 1-4 Elec= 30.32007 Van d Waal = 3.94426 Elect. = -56.23098 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.060721 Last F.E. update: Lambda = 0.038262 Step = 22 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.060721 F_energy = -0.32990 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.038041 F_energy = 0.19483 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 24 TIME(PS) = 0.012 TEMP(K) = 268.977 PRESS = 0.00 Etotal = 54.91609 Kinetic = 34.47583 Potential = 20.44026 Bond = 12.06402 Angle = 18.61650 Dihed = 6.14764 1-4 VdW = 5.61094 1-4 Elec= 30.33121 Van d Waal = 3.93556 Elect. = -56.26562 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.060721 Last F.E. update: Lambda = 0.038262 Step = 22 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.060721 F_energy = -0.32990 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.038041 F_energy = 0.19483 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 25 TIME(PS) = 0.013 TEMP(K) = 262.756 PRESS = 0.00 Etotal = 54.95855 Kinetic = 33.67842 Potential = 21.28012 Bond = 13.26552 Angle = 18.18307 Dihed = 6.13216 1-4 VdW = 5.73111 1-4 Elec= 30.34249 Van d Waal = 3.92771 Elect. = -56.30194 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.060721 Last F.E. update: Lambda = 0.060721 Step = 25 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.077886 F_energy = -0.44193 ELEC = 0.000 NONB = -0.442 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.038262 F_energy = 0.32955 ELEC = 0.000 NONB = 0.330 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.060721-->0.077886 NWINDOWS= 1 delta(LAMBDA)=0.1716491E-01 dA/d(LAMBDA) [SLOPE]= 6.4339 slope*delta(LAMBDA)= 0.11044 corr. coef.= 0.930849 pts for line= 8.00 delA(for)-delA(rev)= 0.23319E-03 multiplier= 1.0000 delta(free energy): 0.11203 max. dA= -0.11203 min. dA= -0.11203 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 26 TIME(PS) = 0.013 TEMP(K) = 260.621 PRESS = 0.00 Etotal = 54.86927 Kinetic = 33.40479 Potential = 21.46448 Bond = 13.89570 Angle = 17.77647 Dihed = 6.12428 1-4 VdW = 5.84509 1-4 Elec= 30.35403 Van d Waal = 3.80820 Elect. = -56.33929 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.077886 Last F.E. update: Lambda = 0.060721 Step = 25 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.077886 F_energy = -0.44193 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.038262 F_energy = 0.32955 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 27 TIME(PS) = 0.014 TEMP(K) = 263.210 PRESS = 0.00 Etotal = 54.86672 Kinetic = 33.73670 Potential = 21.13001 Bond = 13.82665 Angle = 17.43927 Dihed = 6.12515 1-4 VdW = 5.94955 1-4 Elec= 30.36596 Van d Waal = 3.80045 Elect. = -56.37702 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.077886 Last F.E. update: Lambda = 0.060721 Step = 25 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.077886 F_energy = -0.44193 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.038262 F_energy = 0.32955 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 28 TIME(PS) = 0.014 TEMP(K) = 269.617 PRESS = 0.00 Etotal = 54.84137 Kinetic = 34.55784 Potential = 20.28353 Bond = 13.14303 Angle = 17.20683 Dihed = 6.13533 1-4 VdW = 6.04236 1-4 Elec= 30.37839 Van d Waal = 3.79207 Elect. = -56.41448 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.077886 Last F.E. update: Lambda = 0.077886 Step = 28 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.093429 F_energy = -0.54937 ELEC = 0.000 NONB = -0.549 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.060721 F_energy = 0.44145 ELEC = 0.000 NONB = 0.441 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.077886-->0.093429 NWINDOWS= 1 delta(LAMBDA)=0.1554274E-01 dA/d(LAMBDA) [SLOPE]= 6.4718 slope*delta(LAMBDA)= 0.10059 corr. coef.= 0.953793 pts for line= 8.00 delA(for)-delA(rev)= 0.12933E-03 multiplier= 1.0000 delta(free energy): 0.10743 max. dA= -0.10743 min. dA= -0.10743 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 29 TIME(PS) = 0.015 TEMP(K) = 277.625 PRESS = 0.00 Etotal = 54.69566 Kinetic = 35.58433 Potential = 19.11133 Bond = 12.11778 Angle = 17.10032 Dihed = 6.15465 1-4 VdW = 6.12272 1-4 Elec= 30.39144 Van d Waal = 3.67548 Elect. = -56.45107 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.093429 Last F.E. update: Lambda = 0.077886 Step = 28 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.093429 F_energy = -0.54937 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.060721 F_energy = 0.44145 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 30 TIME(PS) = 0.015 TEMP(K) = 284.377 PRESS = 0.00 Etotal = 54.65873 Kinetic = 36.44968 Potential = 18.20905 Bond = 11.12683 Angle = 17.12416 Dihed = 6.18232 1-4 VdW = 6.19125 1-4 Elec= 30.40518 Van d Waal = 3.66561 Elect. = -56.48630 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.093429 Last F.E. update: Lambda = 0.077886 Step = 28 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.093429 F_energy = -0.54937 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.060721 F_energy = 0.44145 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 31 TIME(PS) = 0.016 TEMP(K) = 287.250 PRESS = 0.00 Etotal = 54.63760 Kinetic = 36.81791 Potential = 17.81968 Bond = 10.52907 Angle = 17.26845 Dihed = 6.21708 1-4 VdW = 6.24985 1-4 Elec= 30.41969 Van d Waal = 3.65532 Elect. = -56.51978 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.093429 Last F.E. update: Lambda = 0.093429 Step = 31 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.108880 F_energy = -0.66140 ELEC = 0.000 NONB = -0.661 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.077886 F_energy = 0.54887 ELEC = 0.000 NONB = 0.549 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.093429-->0.108880 NWINDOWS= 1 delta(LAMBDA)=0.1545173E-01 dA/d(LAMBDA) [SLOPE]= 6.4656 slope*delta(LAMBDA)= 0.99905E-01 corr. coef.= 0.964776 pts for line= 8.00 delA(for)-delA(rev)= 0.87289E-05 multiplier= 1.0000 delta(free energy): 0.11203 max. dA= -0.11203 min. dA= -0.11203 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 32 TIME(PS) = 0.016 TEMP(K) = 284.689 PRESS = 0.00 Etotal = 54.53012 Kinetic = 36.48969 Potential = 18.04043 Bond = 10.55013 Angle = 17.51454 Dihed = 6.25747 1-4 VdW = 6.30152 1-4 Elec= 30.43504 Van d Waal = 3.53298 Elect. = -56.55125 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.108880 Last F.E. update: Lambda = 0.093429 Step = 31 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.108880 F_energy = -0.66140 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.077886 F_energy = 0.54887 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 33 TIME(PS) = 0.017 TEMP(K) = 276.716 PRESS = 0.00 Etotal = 54.56265 Kinetic = 35.46776 Potential = 19.09489 Bond = 11.20762 Angle = 17.84121 Dihed = 6.30208 1-4 VdW = 6.35009 1-4 Elec= 30.45127 Van d Waal = 3.52324 Elect. = -56.58062 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.108880 Last F.E. update: Lambda = 0.093429 Step = 31 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.108880 F_energy = -0.66140 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.077886 F_energy = 0.54887 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 34 TIME(PS) = 0.017 TEMP(K) = 264.958 PRESS = 0.00 Etotal = 54.61689 Kinetic = 33.96071 Potential = 20.65619 Bond = 12.30214 Angle = 18.22939 Dihed = 6.34966 1-4 VdW = 6.39994 1-4 Elec= 30.46840 Van d Waal = 3.51460 Elect. = -56.60794 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.108880 Last F.E. update: Lambda = 0.108880 Step = 34 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.124347 F_energy = -0.77847 ELEC = 0.000 NONB = -0.778 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.093429 F_energy = 0.66106 ELEC = 0.000 NONB = 0.661 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.108880-->0.124347 NWINDOWS= 1 delta(LAMBDA)=0.1546648E-01 dA/d(LAMBDA) [SLOPE]= 7.2595 slope*delta(LAMBDA)= 0.11228 corr. coef.= 0.984657 pts for line= 8.00 delA(for)-delA(rev)= 0.15289E-03 multiplier= 1.0000 delta(free energy): 0.11706 max. dA= -0.11706 min. dA= -0.11706 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 35 TIME(PS) = 0.018 TEMP(K) = 252.183 PRESS = 0.00 Etotal = 54.56299 Kinetic = 32.32328 Potential = 22.23971 Bond = 13.47727 Angle = 18.66416 Dihed = 6.39919 1-4 VdW = 6.45568 1-4 Elec= 30.48645 Van d Waal = 3.39039 Elect. = -56.63342 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.124347 Last F.E. update: Lambda = 0.108880 Step = 34 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.124347 F_energy = -0.77847 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.093429 F_energy = 0.66106 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 36 TIME(PS) = 0.018 TEMP(K) = 241.478 PRESS = 0.00 Etotal = 54.62003 Kinetic = 30.95118 Potential = 23.66886 Bond = 14.32962 Angle = 19.13410 Dihed = 6.44983 1-4 VdW = 6.52185 1-4 Elec= 30.50542 Van d Waal = 3.38548 Elect. = -56.65744 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.124347 Last F.E. update: Lambda = 0.108880 Step = 34 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.124347 F_energy = -0.77847 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.093429 F_energy = 0.66106 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 37 TIME(PS) = 0.019 TEMP(K) = 235.329 PRESS = 0.00 Etotal = 54.65792 Kinetic = 30.16298 Potential = 24.49494 Bond = 14.53436 Angle = 19.62899 Dihed = 6.50082 1-4 VdW = 6.60263 1-4 Elec= 30.52526 Van d Waal = 3.38331 Elect. = -56.68044 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.124347 Last F.E. update: Lambda = 0.124347 Step = 37 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.138122 F_energy = -0.88671 ELEC = 0.000 NONB = -0.887 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.108880 F_energy = 0.77848 ELEC = 0.000 NONB = 0.778 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.124347-->0.138122 NWINDOWS= 1 delta(LAMBDA)=0.1377508E-01 dA/d(LAMBDA) [SLOPE]= 7.0276 slope*delta(LAMBDA)= 0.96806E-01 corr. coef.= 0.989379 pts for line= 8.00 delA(for)-delA(rev)= 0.35260E-03 multiplier= 1.0000 delta(free energy): 0.10824 max. dA= -0.10824 min. dA= -0.10824 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 38 TIME(PS) = 0.019 TEMP(K) = 234.882 PRESS = 0.00 Etotal = 54.56146 Kinetic = 30.10573 Potential = 24.45574 Bond = 13.94729 Angle = 20.13675 Dihed = 6.55140 1-4 VdW = 6.70138 1-4 Elec= 30.54594 Van d Waal = 3.27595 Elect. = -56.70297 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.138122 Last F.E. update: Lambda = 0.124347 Step = 37 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.138122 F_energy = -0.88671 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.108880 F_energy = 0.77848 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 39 TIME(PS) = 0.020 TEMP(K) = 239.619 PRESS = 0.00 Etotal = 54.54878 Kinetic = 30.71291 Potential = 23.83587 Bond = 12.65158 Angle = 20.64109 Dihed = 6.60068 1-4 VdW = 6.82012 1-4 Elec= 30.56739 Van d Waal = 3.28062 Elect. = -56.72562 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.138122 Last F.E. update: Lambda = 0.124347 Step = 37 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.138122 F_energy = -0.88671 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.108880 F_energy = 0.77848 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 40 TIME(PS) = 0.020 TEMP(K) = 247.542 PRESS = 0.00 Etotal = 54.52048 Kinetic = 31.72839 Potential = 22.79210 Bond = 10.93498 Angle = 21.12060 Dihed = 6.64766 1-4 VdW = 6.95899 1-4 Elec= 30.58950 Van d Waal = 3.28931 Elect. = -56.74895 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.138122 Last F.E. update: Lambda = 0.138122 Step = 40 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.152352 F_energy = -1.00235 ELEC = 0.000 NONB = -1.002 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.124347 F_energy = 0.88722 ELEC = 0.000 NONB = 0.887 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.138122-->0.152352 NWINDOWS= 1 delta(LAMBDA)=0.1422956E-01 dA/d(LAMBDA) [SLOPE]= 7.2978 slope*delta(LAMBDA)= 0.10384 corr. coef.= 0.991465 pts for line= 8.00 delA(for)-delA(rev)= 0.50383E-03 multiplier= 1.0000 delta(free energy): 0.11564 max. dA= -0.11564 min. dA= -0.11564 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 41 TIME(PS) = 0.021 TEMP(K) = 255.815 PRESS = 0.00 Etotal = 54.37462 Kinetic = 32.78879 Potential = 21.58583 Bond = 9.20466 Angle = 21.54950 Dihed = 6.69121 1-4 VdW = 7.11562 1-4 Elec= 30.61217 Van d Waal = 3.18615 Elect. = -56.77347 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.152352 Last F.E. update: Lambda = 0.138122 Step = 40 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.152352 F_energy = -1.00235 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.124347 F_energy = 0.88722 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 42 TIME(PS) = 0.021 TEMP(K) = 261.658 PRESS = 0.00 Etotal = 54.35735 Kinetic = 33.53771 Potential = 20.81964 Bond = 7.86635 Angle = 21.90001 Dihed = 6.73013 1-4 VdW = 7.28476 1-4 Elec= 30.63527 Van d Waal = 3.20276 Elect. = -56.79965 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.152352 Last F.E. update: Lambda = 0.138122 Step = 40 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.152352 F_energy = -1.00235 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.124347 F_energy = 0.88722 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 43 TIME(PS) = 0.022 TEMP(K) = 263.210 PRESS = 0.00 Etotal = 54.36326 Kinetic = 33.73664 Potential = 20.62662 Bond = 7.20522 Angle = 22.14589 Dihed = 6.76326 1-4 VdW = 7.45827 1-4 Elec= 30.65865 Van d Waal = 3.22314 Elect. = -56.82781 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.152352 Last F.E. update: Lambda = 0.152352 Step = 43 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.166054 F_energy = -1.11730 ELEC = 0.000 NONB = -1.117 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.138122 F_energy = 1.00357 ELEC = 0.000 NONB = 1.004 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.152352-->0.166054 NWINDOWS= 1 delta(LAMBDA)=0.1370284E-01 dA/d(LAMBDA) [SLOPE]= 7.0071 slope*delta(LAMBDA)= 0.96018E-01 corr. coef.= 0.997074 pts for line= 8.00 delA(for)-delA(rev)= 0.70851E-03 multiplier= 1.0000 delta(free energy): 0.11495 max. dA= -0.11495 min. dA= -0.11495 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 44 TIME(PS) = 0.022 TEMP(K) = 260.103 PRESS = 0.00 Etotal = 54.28024 Kinetic = 33.33835 Potential = 20.94189 Bond = 7.30482 Angle = 22.26621 Dihed = 6.78954 1-4 VdW = 7.62572 1-4 Elec= 30.68218 Van d Waal = 3.13160 Elect. = -56.85818 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.166054 Last F.E. update: Lambda = 0.152352 Step = 43 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.166054 F_energy = -1.11730 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.138122 F_energy = 1.00357 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 45 TIME(PS) = 0.023 TEMP(K) = 253.556 PRESS = 0.00 Etotal = 54.33353 Kinetic = 32.49931 Potential = 21.83422 Bond = 8.02810 Angle = 22.24912 Dihed = 6.80818 1-4 VdW = 7.77568 1-4 Elec= 30.70571 Van d Waal = 3.15833 Elect. = -56.89091 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.166054 Last F.E. update: Lambda = 0.152352 Step = 43 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.166054 F_energy = -1.11730 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.138122 F_energy = 1.00357 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 46 TIME(PS) = 0.023 TEMP(K) = 245.984 PRESS = 0.00 Etotal = 54.39602 Kinetic = 31.52871 Potential = 22.86731 Bond = 9.06515 Angle = 22.09488 Dihed = 6.81866 1-4 VdW = 7.89748 1-4 Elec= 30.72914 Van d Waal = 3.18805 Elect. = -56.92606 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.166054 Last F.E. update: Lambda = 0.166054 Step = 46 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.180326 F_energy = -1.24067 ELEC = 0.000 NONB = -1.241 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.152352 F_energy = 1.11938 ELEC = 0.000 NONB = 1.119 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.166054-->0.180326 NWINDOWS= 1 delta(LAMBDA)=0.1427118E-01 dA/d(LAMBDA) [SLOPE]= 7.5807 slope*delta(LAMBDA)= 0.10819 corr. coef.= 0.998796 pts for line= 8.00 delA(for)-delA(rev)= 0.85122E-03 multiplier= 1.0000 delta(free energy): 0.12337 max. dA= -0.12337 min. dA= -0.12337 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 47 TIME(PS) = 0.024 TEMP(K) = 240.223 PRESS = 0.00 Etotal = 54.32913 Kinetic = 30.79025 Potential = 23.53888 Bond = 10.03188 Angle = 21.81756 Dihed = 6.82095 1-4 VdW = 7.98295 1-4 Elec= 30.75237 Van d Waal = 3.09678 Elect. = -56.96361 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.180326 Last F.E. update: Lambda = 0.166054 Step = 46 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.180326 F_energy = -1.24067 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.152352 F_energy = 1.11938 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 48 TIME(PS) = 0.024 TEMP(K) = 238.626 PRESS = 0.00 Etotal = 54.36691 Kinetic = 30.58561 Potential = 23.78130 Bond = 10.58944 Angle = 21.44485 Dihed = 6.81547 1-4 VdW = 8.02788 1-4 Elec= 30.77534 Van d Waal = 3.13187 Elect. = -57.00355 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.180326 Last F.E. update: Lambda = 0.166054 Step = 46 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.180326 F_energy = -1.24067 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.152352 F_energy = 1.11938 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 49 TIME(PS) = 0.025 TEMP(K) = 242.300 PRESS = 0.00 Etotal = 54.37785 Kinetic = 31.05655 Potential = 23.32130 Bond = 10.54815 Angle = 21.01547 Dihed = 6.80313 1-4 VdW = 8.03266 1-4 Elec= 30.79803 Van d Waal = 3.16972 Elect. = -57.04587 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.180326 Last F.E. update: Lambda = 0.180326 Step = 49 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.193517 F_energy = -1.35797 ELEC = 0.000 NONB = -1.358 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.166054 F_energy = 1.24381 ELEC = 0.000 NONB = 1.244 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.180326-->0.193517 NWINDOWS= 1 delta(LAMBDA)=0.1319132E-01 dA/d(LAMBDA) [SLOPE]= 7.9056 slope*delta(LAMBDA)= 0.10428 corr. coef.= 0.999262 pts for line= 8.00 delA(for)-delA(rev)= 0.10644E-02 multiplier= 1.0000 delta(free energy): 0.11730 max. dA= -0.11730 min. dA= -0.11730 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 50 TIME(PS) = 0.025 TEMP(K) = 250.718 PRESS = 0.00 Etotal = 54.24432 Kinetic = 32.13549 Potential = 22.10883 Bond = 9.92502 Angle = 20.57422 Dihed = 6.78526 1-4 VdW = 8.00212 1-4 Elec= 30.82044 Van d Waal = 3.09233 Elect. = -57.09056 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.193517 Last F.E. update: Lambda = 0.180326 Step = 49 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.193517 F_energy = -1.35797 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.166054 F_energy = 1.24381 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 51 TIME(PS) = 0.026 TEMP(K) = 261.823 PRESS = 0.00 Etotal = 54.20969 Kinetic = 33.55890 Potential = 20.65079 Bond = 8.93773 Angle = 20.16531 Dihed = 6.76342 1-4 VdW = 7.94468 1-4 Elec= 30.84260 Van d Waal = 3.13483 Elect. = -57.13778 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.193517 Last F.E. update: Lambda = 0.180326 Step = 49 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.193517 F_energy = -1.35797 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.166054 F_energy = 1.24381 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 52 TIME(PS) = 0.026 TEMP(K) = 272.608 PRESS = 0.00 Etotal = 54.17010 Kinetic = 34.94128 Potential = 19.22882 Bond = 7.93661 Angle = 19.82565 Dihed = 6.73927 1-4 VdW = 7.87096 1-4 Elec= 30.86453 Van d Waal = 3.17952 Elect. = -57.18771 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.193517 Last F.E. update: Lambda = 0.193517 Step = 52 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.206166 F_energy = -1.47343 ELEC = 0.000 NONB = -1.473 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.180326 F_energy = 1.36228 ELEC = 0.000 NONB = 1.362 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.193517-->0.206166 NWINDOWS= 1 delta(LAMBDA)=0.1264933E-01 dA/d(LAMBDA) [SLOPE]= 8.1448 slope*delta(LAMBDA)= 0.10303 corr. coef.= 0.999392 pts for line= 8.00 delA(for)-delA(rev)= 0.11705E-02 multiplier= 1.0000 delta(free energy): 0.11546 max. dA= -0.11546 min. dA= -0.11546 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 53 TIME(PS) = 0.027 TEMP(K) = 279.996 PRESS = 0.00 Etotal = 54.02524 Kinetic = 35.88820 Potential = 18.13704 Bond = 7.29519 Angle = 19.57960 Dihed = 6.71436 1-4 VdW = 7.79220 1-4 Elec= 30.88626 Van d Waal = 3.11011 Elect. = -57.24068 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.206166 Last F.E. update: Lambda = 0.193517 Step = 52 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.206166 F_energy = -1.47343 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.180326 F_energy = 1.36228 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 54 TIME(PS) = 0.027 TEMP(K) = 281.751 PRESS = 0.00 Etotal = 54.01957 Kinetic = 36.11317 Potential = 17.90640 Bond = 7.29248 Angle = 19.43622 Dihed = 6.68999 1-4 VdW = 7.71882 1-4 Elec= 30.90784 Van d Waal = 3.15825 Elect. = -57.29719 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.206166 Last F.E. update: Lambda = 0.193517 Step = 52 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.206166 F_energy = -1.47343 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.180326 F_energy = 1.36228 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 55 TIME(PS) = 0.028 TEMP(K) = 277.161 PRESS = 0.00 Etotal = 54.04315 Kinetic = 35.52483 Potential = 18.51832 Bond = 8.02292 Angle = 19.38935 Dihed = 6.66711 1-4 VdW = 7.65922 1-4 Elec= 30.92929 Van d Waal = 3.20824 Elect. = -57.35781 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.206166 Last F.E. update: Lambda = 0.206166 Step = 55 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.218444 F_energy = -1.58838 ELEC = 0.000 NONB = -1.588 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.193517 F_energy = 1.47907 ELEC = 0.000 NONB = 1.479 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.206166-->0.218444 NWINDOWS= 1 delta(LAMBDA)=0.1227779E-01 dA/d(LAMBDA) [SLOPE]= 8.3853 slope*delta(LAMBDA)= 0.10295 corr. coef.= 0.999539 pts for line= 8.00 delA(for)-delA(rev)= 0.13290E-02 multiplier= 1.0000 delta(free energy): 0.11495 max. dA= -0.11495 min. dA= -0.11495 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 56 TIME(PS) = 0.028 TEMP(K) = 267.282 PRESS = 0.00 Etotal = 53.97795 Kinetic = 34.25857 Potential = 19.71938 Bond = 9.36182 Angle = 19.42012 Dihed = 6.64635 1-4 VdW = 7.61916 1-4 Elec= 30.95066 Van d Waal = 3.14449 Elect. = -57.42323 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.218444 Last F.E. update: Lambda = 0.206166 Step = 55 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.218444 F_energy = -1.58838 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.193517 F_energy = 1.47907 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 57 TIME(PS) = 0.029 TEMP(K) = 254.658 PRESS = 0.00 Etotal = 54.04432 Kinetic = 32.64054 Potential = 21.40378 Bond = 10.99744 Angle = 19.50103 Dihed = 6.62801 1-4 VdW = 7.60166 1-4 Elec= 30.97199 Van d Waal = 3.19789 Elect. = -57.49424 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.218444 Last F.E. update: Lambda = 0.206166 Step = 55 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.218444 F_energy = -1.58838 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.193517 F_energy = 1.47907 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 58 TIME(PS) = 0.029 TEMP(K) = 242.607 PRESS = 0.00 Etotal = 54.11169 Kinetic = 31.09593 Potential = 23.01576 Bond = 12.52087 Angle = 19.60055 Dihed = 6.61213 1-4 VdW = 7.60722 1-4 Elec= 30.99334 Van d Waal = 3.25326 Elect. = -57.57161 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.218444 Last F.E. update: Lambda = 0.218444 Step = 58 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.230370 F_energy = -1.70285 ELEC = 0.000 NONB = -1.703 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.206166 F_energy = 1.59552 ELEC = 0.000 NONB = 1.596 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.218444-->0.230370 NWINDOWS= 1 delta(LAMBDA)=0.1192559E-01 dA/d(LAMBDA) [SLOPE]= 8.6431 slope*delta(LAMBDA)= 0.10307 corr. coef.= 0.999808 pts for line= 8.00 delA(for)-delA(rev)= 0.15054E-02 multiplier= 1.0000 delta(free energy): 0.11446 max. dA= -0.11446 min. dA= -0.11446 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 59 TIME(PS) = 0.030 TEMP(K) = 234.276 PRESS = 0.00 Etotal = 54.04974 Kinetic = 30.02811 Potential = 24.02163 Bond = 13.54749 Angle = 19.68739 Dihed = 6.59855 1-4 VdW = 7.63437 1-4 Elec= 31.01477 Van d Waal = 3.19514 Elect. = -57.65608 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.230370 Last F.E. update: Lambda = 0.218444 Step = 58 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.230370 F_energy = -1.70285 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.206166 F_energy = 1.59552 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 60 TIME(PS) = 0.030 TEMP(K) = 231.732 PRESS = 0.00 Etotal = 54.07751 Kinetic = 29.70194 Potential = 24.37557 Bond = 13.83361 Angle = 19.73351 Dihed = 6.58700 1-4 VdW = 7.68020 1-4 Elec= 31.03637 Van d Waal = 3.25321 Elect. = -57.74832 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.230370 Last F.E. update: Lambda = 0.218444 Step = 58 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.230370 F_energy = -1.70285 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.206166 F_energy = 1.59552 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 61 TIME(PS) = 0.031 TEMP(K) = 235.368 PRESS = 0.00 Etotal = 54.07662 Kinetic = 30.16806 Potential = 23.90856 Bond = 13.35283 Angle = 19.71612 Dihed = 6.57708 1-4 VdW = 7.74091 1-4 Elec= 31.05820 Van d Waal = 3.31223 Elect. = -57.84879 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.230370 Last F.E. update: Lambda = 0.230370 Step = 61 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.241940 F_energy = -1.81666 ELEC = 0.000 NONB = -1.817 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.218444 F_energy = 1.71165 ELEC = 0.000 NONB = 1.712 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.230370-->0.241940 NWINDOWS= 1 delta(LAMBDA)=0.1156990E-01 dA/d(LAMBDA) [SLOPE]= 8.8121 slope*delta(LAMBDA)= 0.10195 corr. coef.= 0.999706 pts for line= 8.00 delA(for)-delA(rev)= 0.16637E-02 multiplier= 1.0000 delta(free energy): 0.11381 max. dA= -0.11381 min. dA= -0.11381 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 62 TIME(PS) = 0.031 TEMP(K) = 243.821 PRESS = 0.00 Etotal = 53.93788 Kinetic = 31.25144 Potential = 22.68644 Bond = 12.30757 Angle = 19.61879 Dihed = 6.56832 1-4 VdW = 7.81224 1-4 Elec= 31.08031 Van d Waal = 3.25695 Elect. = -57.95775 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.241940 Last F.E. update: Lambda = 0.230370 Step = 61 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.241940 F_energy = -1.81666 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.218444 F_energy = 1.71165 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 63 TIME(PS) = 0.032 TEMP(K) = 254.389 PRESS = 0.00 Etotal = 53.90237 Kinetic = 32.60605 Potential = 21.29632 Bond = 11.07059 Angle = 19.43245 Dihed = 6.56029 1-4 VdW = 7.88984 1-4 Elec= 31.10275 Van d Waal = 3.31560 Elect. = -58.07519 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.241940 Last F.E. update: Lambda = 0.230370 Step = 61 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.241940 F_energy = -1.81666 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.218444 F_energy = 1.71165 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 64 TIME(PS) = 0.032 TEMP(K) = 263.875 PRESS = 0.00 Etotal = 53.87148 Kinetic = 33.82186 Potential = 20.04962 Bond = 10.07272 Angle = 19.15645 Dihed = 6.55262 1-4 VdW = 7.96953 1-4 Elec= 31.12552 Van d Waal = 3.37358 Elect. = -58.20081 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.241940 Last F.E. update: Lambda = 0.241940 Step = 64 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.253288 F_energy = -1.93103 ELEC = 0.000 NONB = -1.931 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.230370 F_energy = 1.82725 ELEC = 0.000 NONB = 1.827 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.241940-->0.253288 NWINDOWS= 1 delta(LAMBDA)=0.1134808E-01 dA/d(LAMBDA) [SLOPE]= 9.0326 slope*delta(LAMBDA)= 0.10250 corr. coef.= 0.999634 pts for line= 8.00 delA(for)-delA(rev)= 0.17815E-02 multiplier= 1.0000 delta(free energy): 0.11437 max. dA= -0.11437 min. dA= -0.11437 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 65 TIME(PS) = 0.033 TEMP(K) = 269.569 PRESS = 0.00 Etotal = 53.74456 Kinetic = 34.55164 Potential = 19.19291 Bond = 9.67059 Angle = 18.79977 Dihed = 6.54518 1-4 VdW = 8.04752 1-4 Elec= 31.14860 Van d Waal = 3.31524 Elect. = -58.33397 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.253288 Last F.E. update: Lambda = 0.241940 Step = 64 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.253288 F_energy = -1.93103 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.230370 F_energy = 1.82725 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 66 TIME(PS) = 0.033 TEMP(K) = 270.071 PRESS = 0.00 Etotal = 53.75989 Kinetic = 34.61601 Potential = 19.14387 Bond = 10.03499 Angle = 18.38183 Dihed = 6.53809 1-4 VdW = 8.12058 1-4 Elec= 31.17192 Van d Waal = 3.37027 Elect. = -58.47381 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.253288 Last F.E. update: Lambda = 0.241940 Step = 64 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.253288 F_energy = -1.93103 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.230370 F_energy = 1.82725 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 67 TIME(PS) = 0.034 TEMP(K) = 265.706 PRESS = 0.00 Etotal = 53.80202 Kinetic = 34.05650 Potential = 19.74552 Bond = 11.09511 Angle = 17.93243 Dihed = 6.53186 1-4 VdW = 8.18613 1-4 Elec= 31.19542 Van d Waal = 3.42375 Elect. = -58.61918 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.253288 Last F.E. update: Lambda = 0.253288 Step = 67 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.264359 F_energy = -2.04527 ELEC = 0.000 NONB = -2.045 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.241940 F_energy = 1.94349 ELEC = 0.000 NONB = 1.943 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.253288-->0.264359 NWINDOWS= 1 delta(LAMBDA)=0.1107100E-01 dA/d(LAMBDA) [SLOPE]= 9.2463 slope*delta(LAMBDA)= 0.10237 corr. coef.= 0.999482 pts for line= 8.00 delA(for)-delA(rev)= 0.18706E-02 multiplier= 1.0000 delta(free energy): 0.11424 max. dA= -0.11424 min. dA= -0.11424 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 68 TIME(PS) = 0.034 TEMP(K) = 258.398 PRESS = 0.00 Etotal = 53.74691 Kinetic = 33.11989 Potential = 20.62703 Bond = 12.55687 Angle = 17.49002 Dihed = 6.52732 1-4 VdW = 8.24230 1-4 Elec= 31.21901 Van d Waal = 3.36025 Elect. = -58.76874 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.264359 Last F.E. update: Lambda = 0.253288 Step = 67 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.264359 F_energy = -2.04527 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.241940 F_energy = 1.94349 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 69 TIME(PS) = 0.035 TEMP(K) = 251.032 PRESS = 0.00 Etotal = 53.80928 Kinetic = 32.17573 Potential = 21.63355 Bond = 13.99119 Angle = 17.09813 Dihed = 6.52553 1-4 VdW = 8.28799 1-4 Elec= 31.24259 Van d Waal = 3.40917 Elect. = -58.92104 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.264359 Last F.E. update: Lambda = 0.253288 Step = 67 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.264359 F_energy = -2.04527 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.241940 F_energy = 1.94349 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 70 TIME(PS) = 0.035 TEMP(K) = 246.504 PRESS = 0.00 Etotal = 53.85815 Kinetic = 31.59531 Potential = 22.26284 Bond = 14.96563 Angle = 16.79977 Dihed = 6.52765 1-4 VdW = 8.32274 1-4 Elec= 31.26609 Van d Waal = 3.45553 Elect. = -59.07456 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.264359 Last F.E. update: Lambda = 0.264359 Step = 70 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.275174 F_energy = -2.15943 ELEC = 0.000 NONB = -2.159 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.253288 F_energy = 2.05963 ELEC = 0.000 NONB = 2.060 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.264359-->0.275174 NWINDOWS= 1 delta(LAMBDA)=0.1081508E-01 dA/d(LAMBDA) [SLOPE]= 9.5433 slope*delta(LAMBDA)= 0.10321 corr. coef.= 0.999634 pts for line= 8.00 delA(for)-delA(rev)= 0.18978E-02 multiplier= 1.0000 delta(free energy): 0.11416 max. dA= -0.11416 min. dA= -0.11416 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 71 TIME(PS) = 0.036 TEMP(K) = 246.774 PRESS = 0.00 Etotal = 53.76670 Kinetic = 31.62998 Potential = 22.13672 Bond = 15.17942 Angle = 16.63060 Dihed = 6.53461 1-4 VdW = 8.34661 1-4 Elec= 31.28945 Van d Waal = 3.38376 Elect. = -59.22774 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.275174 Last F.E. update: Lambda = 0.264359 Step = 70 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.275174 F_energy = -2.15943 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.253288 F_energy = 2.05963 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 72 TIME(PS) = 0.036 TEMP(K) = 252.198 PRESS = 0.00 Etotal = 53.76031 Kinetic = 32.32513 Potential = 21.43519 Bond = 14.55948 Angle = 16.61217 Dihed = 6.54694 1-4 VdW = 8.36001 1-4 Elec= 31.31263 Van d Waal = 3.42305 Elect. = -59.37910 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.275174 Last F.E. update: Lambda = 0.264359 Step = 70 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.275174 F_energy = -2.15943 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.253288 F_energy = 2.05963 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 73 TIME(PS) = 0.037 TEMP(K) = 261.367 PRESS = 0.00 Etotal = 53.72935 Kinetic = 33.50036 Potential = 20.22899 Bond = 13.28643 Angle = 16.74755 Dihed = 6.56447 1-4 VdW = 8.36349 1-4 Elec= 31.33559 Van d Waal = 3.45868 Elect. = -59.52721 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.275174 Last F.E. update: Lambda = 0.275174 Step = 73 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.285652 F_energy = -2.27244 ELEC = 0.000 NONB = -2.272 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.264359 F_energy = 2.17566 ELEC = 0.000 NONB = 2.176 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.275174-->0.285652 NWINDOWS= 1 delta(LAMBDA)=0.1047856E-01 dA/d(LAMBDA) [SLOPE]= 9.7928 slope*delta(LAMBDA)= 0.10261 corr. coef.= 0.999698 pts for line= 8.00 delA(for)-delA(rev)= 0.18754E-02 multiplier= 1.0000 delta(free energy): 0.11301 max. dA= -0.11301 min. dA= -0.11301 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 74 TIME(PS) = 0.037 TEMP(K) = 271.530 PRESS = 0.00 Etotal = 53.57321 Kinetic = 34.80303 Potential = 18.77018 Bond = 11.74156 Angle = 17.02050 Dihed = 6.58640 1-4 VdW = 8.35752 1-4 Elec= 31.35831 Van d Waal = 3.37668 Elect. = -59.67079 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.285652 Last F.E. update: Lambda = 0.275174 Step = 73 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.285652 F_energy = -2.27244 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.264359 F_energy = 2.17566 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 75 TIME(PS) = 0.038 TEMP(K) = 279.437 PRESS = 0.00 Etotal = 53.53617 Kinetic = 35.81655 Potential = 17.71962 Bond = 10.39044 Angle = 17.39882 Dihed = 6.61130 1-4 VdW = 8.34248 1-4 Elec= 31.38077 Van d Waal = 3.40455 Elect. = -59.80874 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.285652 Last F.E. update: Lambda = 0.275174 Step = 73 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.285652 F_energy = -2.27244 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.264359 F_energy = 2.17566 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 76 TIME(PS) = 0.038 TEMP(K) = 282.367 PRESS = 0.00 Etotal = 53.52034 Kinetic = 36.19211 Potential = 17.32824 Bond = 9.63975 Angle = 17.84035 Dihed = 6.63737 1-4 VdW = 8.31858 1-4 Elec= 31.40296 Van d Waal = 3.42937 Elect. = -59.94015 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.285652 Last F.E. update: Lambda = 0.285652 Step = 76 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.295864 F_energy = -2.38479 ELEC = 0.000 NONB = -2.385 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.275174 F_energy = 2.29046 ELEC = 0.000 NONB = 2.290 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.285652-->0.295864 NWINDOWS= 1 delta(LAMBDA)=0.1021158E-01 dA/d(LAMBDA) [SLOPE]= 10.027 slope*delta(LAMBDA)= 0.10240 corr. coef.= 0.999738 pts for line= 8.00 delA(for)-delA(rev)= 0.17885E-02 multiplier= 1.0000 delta(free energy): 0.11234 max. dA= -0.11234 min. dA= -0.11234 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 77 TIME(PS) = 0.039 TEMP(K) = 279.016 PRESS = 0.00 Etotal = 53.42230 Kinetic = 35.76253 Potential = 17.65977 Bond = 9.71233 Angle = 18.29982 Dihed = 6.66271 1-4 VdW = 8.28594 1-4 Elec= 31.42484 Van d Waal = 3.33845 Elect. = -60.06432 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.295864 Last F.E. update: Lambda = 0.285652 Step = 76 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.295864 F_energy = -2.38479 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.275174 F_energy = 2.29046 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 78 TIME(PS) = 0.039 TEMP(K) = 269.947 PRESS = 0.00 Etotal = 53.46810 Kinetic = 34.60020 Potential = 18.86790 Bond = 10.57937 Angle = 18.73467 Dihed = 6.68553 1-4 VdW = 8.24469 1-4 Elec= 31.44639 Van d Waal = 3.35809 Elect. = -60.18084 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.295864 Last F.E. update: Lambda = 0.285652 Step = 76 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.295864 F_energy = -2.38479 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.275174 F_energy = 2.29046 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 79 TIME(PS) = 0.040 TEMP(K) = 257.488 PRESS = 0.00 Etotal = 53.53572 Kinetic = 33.00322 Potential = 20.53251 Bond = 11.97002 Angle = 19.10898 Dihed = 6.70436 1-4 VdW = 8.19516 1-4 Elec= 31.46757 Van d Waal = 3.37592 Elect. = -60.28950 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.295864 Last F.E. update: Lambda = 0.295864 Step = 79 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.305836 F_energy = -2.49651 ELEC = 0.000 NONB = -2.497 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.285652 F_energy = 2.40448 ELEC = 0.000 NONB = 2.404 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.295864-->0.305836 NWINDOWS= 1 delta(LAMBDA)=0.9972591E-02 dA/d(LAMBDA) [SLOPE]= 10.256 slope*delta(LAMBDA)= 0.10228 corr. coef.= 0.999772 pts for line= 8.00 delA(for)-delA(rev)= 0.16714E-02 multiplier= 1.0000 delta(free energy): 0.11173 max. dA= -0.11173 min. dA= -0.11173 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 80 TIME(PS) = 0.040 TEMP(K) = 245.086 PRESS = 0.00 Etotal = 53.49733 Kinetic = 31.41356 Potential = 22.08377 Bond = 13.45490 Angle = 19.39519 Dihed = 6.71812 1-4 VdW = 8.13802 1-4 Elec= 31.48832 Van d Waal = 3.27952 Elect. = -60.39030 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.305836 Last F.E. update: Lambda = 0.295864 Step = 79 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.305836 F_energy = -2.49651 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.285652 F_energy = 2.40448 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 81 TIME(PS) = 0.041 TEMP(K) = 236.321 PRESS = 0.00 Etotal = 53.56022 Kinetic = 30.29014 Potential = 23.27008 Bond = 14.57697 Angle = 19.57400 Dihed = 6.72616 1-4 VdW = 8.07447 1-4 Elec= 31.50858 Van d Waal = 3.29339 Elect. = -60.48349 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.305836 Last F.E. update: Lambda = 0.295864 Step = 79 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.305836 F_energy = -2.49651 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.285652 F_energy = 2.40448 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 82 TIME(PS) = 0.041 TEMP(K) = 233.880 PRESS = 0.00 Etotal = 53.59839 Kinetic = 29.97733 Potential = 23.62106 Bond = 14.98900 Angle = 19.63325 Dihed = 6.72821 1-4 VdW = 8.00625 1-4 Elec= 31.52826 Van d Waal = 3.30555 Elect. = -60.56945 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.305836 Last F.E. update: Lambda = 0.305836 Step = 82 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.315586 F_energy = -2.60753 ELEC = 0.000 NONB = -2.608 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.295864 F_energy = 2.51773 ELEC = 0.000 NONB = 2.518 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.305836-->0.315586 NWINDOWS= 1 delta(LAMBDA)=0.9749924E-02 dA/d(LAMBDA) [SLOPE]= 10.477 slope*delta(LAMBDA)= 0.10215 corr. coef.= 0.999798 pts for line= 8.00 delA(for)-delA(rev)= 0.15303E-02 multiplier= 1.0000 delta(free energy): 0.11102 max. dA= -0.11102 min. dA= -0.11102 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 83 TIME(PS) = 0.042 TEMP(K) = 238.806 PRESS = 0.00 Etotal = 53.49399 Kinetic = 30.60866 Potential = 22.88533 Bond = 14.55602 Angle = 19.56641 Dihed = 6.72432 1-4 VdW = 7.93554 1-4 Elec= 31.54727 Van d Waal = 3.20443 Elect. = -60.64866 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.315586 Last F.E. update: Lambda = 0.305836 Step = 82 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.315586 F_energy = -2.60753 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.295864 F_energy = 2.51773 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 84 TIME(PS) = 0.042 TEMP(K) = 250.226 PRESS = 0.00 Etotal = 53.47267 Kinetic = 32.07248 Potential = 21.40019 Bond = 13.39170 Angle = 19.37162 Dihed = 6.71479 1-4 VdW = 7.86476 1-4 Elec= 31.56548 Van d Waal = 3.21354 Elect. = -60.72170 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.315586 Last F.E. update: Lambda = 0.305836 Step = 82 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.315586 F_energy = -2.60753 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.295864 F_energy = 2.51773 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 85 TIME(PS) = 0.043 TEMP(K) = 265.665 PRESS = 0.00 Etotal = 53.43352 Kinetic = 34.05132 Potential = 19.38220 Bond = 11.81841 Angle = 19.05155 Dihed = 6.70012 1-4 VdW = 7.79615 1-4 Elec= 31.58275 Van d Waal = 3.22238 Elect. = -60.78917 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.315586 Last F.E. update: Lambda = 0.315586 Step = 85 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.325131 F_energy = -2.71778 ELEC = 0.000 NONB = -2.718 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.305836 F_energy = 2.63013 ELEC = 0.000 NONB = 2.630 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.315586-->0.325131 NWINDOWS= 1 delta(LAMBDA)=0.9544586E-02 dA/d(LAMBDA) [SLOPE]= 10.685 slope*delta(LAMBDA)= 0.10198 corr. coef.= 0.999805 pts for line= 8.00 delA(for)-delA(rev)= 0.13764E-02 multiplier= 1.0000 delta(free energy): 0.11025 max. dA= -0.11025 min. dA= -0.11025 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 86 TIME(PS) = 0.043 TEMP(K) = 281.817 PRESS = 0.00 Etotal = 53.28105 Kinetic = 36.12151 Potential = 17.15953 Bond = 10.26453 Angle = 18.61420 Dihed = 6.68101 1-4 VdW = 7.73139 1-4 Elec= 31.59894 Van d Waal = 3.12107 Elect. = -60.85161 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.325131 Last F.E. update: Lambda = 0.315586 Step = 85 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.325131 F_energy = -2.71778 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.305836 F_energy = 2.63013 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 87 TIME(PS) = 0.044 TEMP(K) = 295.532 PRESS = 0.00 Etotal = 53.25155 Kinetic = 37.87952 Potential = 15.37202 Bond = 9.13184 Angle = 18.07408 Dihed = 6.65837 1-4 VdW = 7.67138 1-4 Elec= 31.61389 Van d Waal = 3.13206 Elect. = -60.90959 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.325131 Last F.E. update: Lambda = 0.315586 Step = 85 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.325131 F_energy = -2.71778 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.305836 F_energy = 2.63013 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 88 TIME(PS) = 0.044 TEMP(K) = 304.720 PRESS = 0.00 Etotal = 53.24431 Kinetic = 39.05720 Potential = 14.18710 Bond = 8.67457 Angle = 17.45325 Dihed = 6.63334 1-4 VdW = 7.61612 1-4 Elec= 31.62743 Van d Waal = 3.14593 Elect. = -60.96354 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.325131 Last F.E. update: Lambda = 0.325131 Step = 88 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.334490 F_energy = -2.82724 ELEC = 0.000 NONB = -2.827 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.315586 F_energy = 2.74160 ELEC = 0.000 NONB = 2.742 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.325131-->0.334490 NWINDOWS= 1 delta(LAMBDA)=0.9359280E-02 dA/d(LAMBDA) [SLOPE]= 10.889 slope*delta(LAMBDA)= 0.10191 corr. coef.= 0.999825 pts for line= 8.00 delA(for)-delA(rev)= 0.12182E-02 multiplier= 1.0000 delta(free energy): 0.10946 max. dA= -0.10946 min. dA= -0.10946 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 89 TIME(PS) = 0.045 TEMP(K) = 308.884 PRESS = 0.00 Etotal = 53.15138 Kinetic = 39.59080 Potential = 13.56058 Bond = 8.92761 Angle = 16.78156 Dihed = 6.60728 1-4 VdW = 7.56500 1-4 Elec= 31.63942 Van d Waal = 3.05356 Elect. = -61.01385 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.334490 Last F.E. update: Lambda = 0.325131 Step = 88 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.334490 F_energy = -2.82724 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.315586 F_energy = 2.74160 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 90 TIME(PS) = 0.045 TEMP(K) = 309.131 PRESS = 0.00 Etotal = 53.18588 Kinetic = 39.62253 Potential = 13.56335 Bond = 9.70464 Angle = 16.09560 Dihed = 6.58175 1-4 VdW = 7.51715 1-4 Elec= 31.64973 Van d Waal = 3.07531 Elect. = -61.06083 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.334490 Last F.E. update: Lambda = 0.325131 Step = 88 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.334490 F_energy = -2.82724 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.315586 F_energy = 2.74160 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 91 TIME(PS) = 0.046 TEMP(K) = 307.690 PRESS = 0.00 Etotal = 53.22529 Kinetic = 39.43777 Potential = 13.78752 Bond = 10.66537 Angle = 15.43607 Dihed = 6.55843 1-4 VdW = 7.47206 1-4 Elec= 31.65827 Van d Waal = 3.10203 Elect. = -61.10471 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.334490 Last F.E. update: Lambda = 0.334490 Step = 91 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.343674 F_energy = -2.93578 ELEC = 0.000 NONB = -2.936 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.325131 F_energy = 2.85212 ELEC = 0.000 NONB = 2.852 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.334490-->0.343674 NWINDOWS= 1 delta(LAMBDA)=0.9183515E-02 dA/d(LAMBDA) [SLOPE]= 11.082 slope*delta(LAMBDA)= 0.10178 corr. coef.= 0.999851 pts for line= 8.00 delA(for)-delA(rev)= 0.10617E-02 multiplier= 1.0000 delta(free energy): 0.10854 max. dA= -0.10854 min. dA= -0.10854 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 92 TIME(PS) = 0.046 TEMP(K) = 307.080 PRESS = 0.00 Etotal = 53.14618 Kinetic = 39.35969 Potential = 13.78648 Bond = 11.42926 Angle = 14.84394 Dihed = 6.53899 1-4 VdW = 7.42998 1-4 Elec= 31.66498 Van d Waal = 3.02500 Elect. = -61.14566 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.343674 Last F.E. update: Lambda = 0.334490 Step = 91 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.343674 F_energy = -2.93578 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.325131 F_energy = 2.85212 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 93 TIME(PS) = 0.047 TEMP(K) = 309.222 PRESS = 0.00 Etotal = 53.15458 Kinetic = 39.63412 Potential = 13.52046 Bond = 11.69926 Angle = 14.35579 Dihed = 6.52497 1-4 VdW = 7.39228 1-4 Elec= 31.66984 Van d Waal = 3.06220 Elect. = -61.18388 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.343674 Last F.E. update: Lambda = 0.334490 Step = 91 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.343674 F_energy = -2.93578 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.325131 F_energy = 2.85212 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 94 TIME(PS) = 0.047 TEMP(K) = 314.752 PRESS = 0.00 Etotal = 53.13656 Kinetic = 40.34298 Potential = 12.79358 Bond = 11.35666 Angle = 13.99940 Dihed = 6.51765 1-4 VdW = 7.36142 1-4 Elec= 31.67288 Van d Waal = 3.10509 Elect. = -61.21952 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.343674 Last F.E. update: Lambda = 0.343674 Step = 94 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.352697 F_energy = -3.04336 ELEC = 0.000 NONB = -3.043 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.334490 F_energy = 2.96157 ELEC = 0.000 NONB = 2.962 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.343674-->0.352697 NWINDOWS= 1 delta(LAMBDA)=0.9023254E-02 dA/d(LAMBDA) [SLOPE]= 11.264 slope*delta(LAMBDA)= 0.10164 corr. coef.= 0.999890 pts for line= 8.00 delA(for)-delA(rev)= 0.91317E-03 multiplier= 1.0000 delta(free energy): 0.10758 max. dA= -0.10758 min. dA= -0.10758 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 95 TIME(PS) = 0.048 TEMP(K) = 322.789 PRESS = 0.00 Etotal = 52.98749 Kinetic = 41.37316 Potential = 11.61434 Bond = 10.49768 Angle = 13.79072 Dihed = 6.51798 1-4 VdW = 7.34079 1-4 Elec= 31.67414 Van d Waal = 3.04581 Elect. = -61.25278 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.352697 Last F.E. update: Lambda = 0.343674 Step = 94 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.352697 F_energy = -3.04336 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.334490 F_energy = 2.96157 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 96 TIME(PS) = 0.048 TEMP(K) = 331.183 PRESS = 0.00 Etotal = 52.93368 Kinetic = 42.44898 Potential = 10.48470 Bond = 9.40116 Angle = 13.73282 Dihed = 6.52651 1-4 VdW = 7.33419 1-4 Elec= 31.67371 Van d Waal = 3.10029 Elect. = -61.28398 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.352697 Last F.E. update: Lambda = 0.343674 Step = 94 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.352697 F_energy = -3.04336 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.334490 F_energy = 2.96157 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 97 TIME(PS) = 0.049 TEMP(K) = 337.189 PRESS = 0.00 Etotal = 52.88206 Kinetic = 43.21879 Potential = 9.66327 Bond = 8.43848 Angle = 13.81688 Dihed = 6.54340 1-4 VdW = 7.34531 1-4 Elec= 31.67166 Van d Waal = 3.16099 Elect. = -61.31345 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.352697 Last F.E. update: Lambda = 0.352697 Step = 97 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.361575 F_energy = -3.14996 ELEC = 0.000 NONB = -3.150 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.343674 F_energy = 3.06993 ELEC = 0.000 NONB = 3.070 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.352697-->0.361575 NWINDOWS= 1 delta(LAMBDA)=0.8877510E-02 dA/d(LAMBDA) [SLOPE]= 11.422 slope*delta(LAMBDA)= 0.10140 corr. coef.= 0.999917 pts for line= 8.00 delA(for)-delA(rev)= 0.78163E-03 multiplier= 1.0000 delta(free energy): 0.10660 max. dA= -0.10660 min. dA= -0.10660 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 98 TIME(PS) = 0.049 TEMP(K) = 338.352 PRESS = 0.00 Etotal = 52.74031 Kinetic = 43.36794 Potential = 9.37237 Bond = 7.95472 Angle = 14.02458 Dihed = 6.56846 1-4 VdW = 7.37706 1-4 Elec= 31.66807 Van d Waal = 3.12116 Elect. = -61.34168 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.361575 Last F.E. update: Lambda = 0.352697 Step = 97 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.361575 F_energy = -3.14996 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.343674 F_energy = 3.06993 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 99 TIME(PS) = 0.050 TEMP(K) = 333.311 PRESS = 0.00 Etotal = 52.73192 Kinetic = 42.72173 Potential = 10.01019 Bond = 8.15827 Angle = 14.33121 Dihed = 6.60117 1-4 VdW = 7.43109 1-4 Elec= 31.66304 Van d Waal = 3.19468 Elect. = -61.36926 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.361575 Last F.E. update: Lambda = 0.352697 Step = 97 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.361575 F_energy = -3.14996 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.343674 F_energy = 3.06993 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 100 TIME(PS) = 0.050 TEMP(K) = 322.277 PRESS = 0.00 Etotal = 52.75219 Kinetic = 41.30743 Potential = 11.44476 Bond = 9.05297 Angle = 14.70890 Dihed = 6.64071 1-4 VdW = 7.50748 1-4 Elec= 31.65665 Van d Waal = 3.27491 Elect. = -61.39686 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.361575 Last F.E. update: Lambda = 0.361575 Step = 100 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.370329 F_energy = -3.25569 ELEC = 0.000 NONB = -3.256 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.352697 F_energy = 3.17720 ELEC = 0.000 NONB = 3.177 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.361575-->0.370329 NWINDOWS= 1 delta(LAMBDA)=0.8754668E-02 dA/d(LAMBDA) [SLOPE]= 11.562 slope*delta(LAMBDA)= 0.10122 corr. coef.= 0.999938 pts for line= 8.00 delA(for)-delA(rev)= 0.67021E-03 multiplier= 1.0000 delta(free energy): 0.10573 max. dA= -0.10573 min. dA= -0.10573 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 101 TIME(PS) = 0.051 TEMP(K) = 307.051 PRESS = 0.00 Etotal = 52.68906 Kinetic = 39.35592 Potential = 13.33314 Bond = 10.43333 Angle = 15.12958 Dihed = 6.68602 1-4 VdW = 7.60474 1-4 Elec= 31.64900 Van d Waal = 3.25572 Elect. = -61.42526 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.370329 Last F.E. update: Lambda = 0.361575 Step = 100 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.370329 F_energy = -3.25569 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.352697 F_energy = 3.17720 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 102 TIME(PS) = 0.051 TEMP(K) = 290.552 PRESS = 0.00 Etotal = 52.74190 Kinetic = 37.24123 Potential = 15.50067 Bond = 11.94406 Angle = 15.56725 Dihed = 6.73585 1-4 VdW = 7.72004 1-4 Elec= 31.64021 Van d Waal = 3.34857 Elect. = -61.45530 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.370329 Last F.E. update: Lambda = 0.361575 Step = 100 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.370329 F_energy = -3.25569 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.352697 F_energy = 3.17720 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 103 TIME(PS) = 0.052 TEMP(K) = 276.008 PRESS = 0.00 Etotal = 52.78981 Kinetic = 35.37705 Potential = 17.41276 Bond = 13.18600 Angle = 15.99904 Dihed = 6.78880 1-4 VdW = 7.84966 1-4 Elec= 31.63040 Van d Waal = 3.44667 Elect. = -61.48781 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.370329 Last F.E. update: Lambda = 0.370329 Step = 103 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.378978 F_energy = -3.36061 ELEC = 0.000 NONB = -3.361 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.361575 F_energy = 3.28350 ELEC = 0.000 NONB = 3.284 14NB = 0.000 14EL = 0.000 BADH = 0.000 EPOL = 0.000 E3bod= 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.370329-->0.378978 NWINDOWS= 1 delta(LAMBDA)=0.8649090E-02 dA/d(LAMBDA) [SLOPE]= 11.684 slope*delta(LAMBDA)= 0.10106 corr. coef.= 0.999954 pts for line= 8.00 delA(for)-delA(rev)= 0.57432E-03 multiplier= 1.0000 delta(free energy): 0.10493 max. dA= -0.10493 min. dA= -0.10493 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 104 TIME(PS) = 0.052 TEMP(K) = 266.051 PRESS = 0.00 Etotal = 52.71475 Kinetic = 34.10084 Potential = 18.61391 Bond = 13.83651 Angle = 16.40514 Dihed = 6.84337 1-4 VdW = 7.98952 1-4 Elec= 31.61974 Van d Waal = 3.44320 Elect. = -61.52356 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.378978 Last F.E. update: Lambda = 0.370329 Step = 103 Method = F.E.P. Accumulated "forward" quantities (Regular) Lam+d_lam = 0.378978 F_energy = -3.36061 Accumulated "reverse" quantities (Regular) Lam-d_lam = 0.361575 F_energy = 3.28350 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NO DYNAMICALLY MODIFIED WINDOWS COLLECTED SINCE LAST REPORT NSTEP = 105 TIME(PS) = 0.053 TEMP(K) = 261.987 PRESS =