--------------------------------------- GIBBS Version 5 AMBER/UCSF(1997) -------------------------------------- [-O]verwriting output File Assignments: ----------------- |PIN : gib10.in |POUT : gib_k_cs.out |PCOORD : PCOORD |PVEL : PVEL |PEN : PEN |PPARM : ../setup/crown_k_cs.top |PINCRD : gib_k.rst |PREFC : PREFC |PREST : gib_k_cs.rst |PINFO : PINFO |MICSTAT : MICSTAT |CONSTMAT: CONSTMAT |CNSTSCRT: CNSTSCRT |PATNRG : PATNRG Here is the input file: # Thermodynamic integration with dynamic windows # starting from equilibrated system # in vacuum, distance-dependent dielectric # all solute-solute interactions, no pairlist calc &cntrl irest=0, ntx=5, init=4, nstlim=-1, dt=0.002, nscm=1000, ntt=1, ntc=2, ntf=2, tol=0.000005, ntb=0, temp0=10.0, idiel=0, scee=2.0, iftres=0, nsnb=999999, idifrg=1, isldyn=-2, nstmeq=100, nstmul=200, ntpr=1000, &end ------------------------------------------------------------------------------- READING MOLECULAR TOPOLOGY FILE (PPARM) -------------------- DYNAMIC MEMORY ALLOCATED USED | INTEGER: 3750000 2512 | REAL: 1500000 3322 | CHARACTER: 125000 308 | AVAILABLE INTEGER WORDS x 1 N-B PAIRS/WORD = 3747488 MAXIMUM N-B PAIRS -------------------- Title line from parm: CONTROL FLAGS FOR THIS RUN -------------------------- # Thermodynamic integration with dynamic windows THE TIME LIMIT FOR THE JOB = 1000000. THE RESTART PARAMETER = 0 (irest ) THE FLAG FOR BELLY OPTION = 0 (ibelly) THE FLAG FOR DNA CHARGE CHANGE = 0 (ichdna) THE FLAG FOR POLARIZATION = 0 (ipol ) THE FLAG FOR 3bods = 0 (i3bod ) # of atoms = 43 NSM = 0 NRAM = 0 NTX = 5 NTXO = 1 ISEED = 71277 TempI = 0.000 HEAT = 0.000 NTB = 0 IFTRES= 0 BOXX = 0.000 BOXY = 0.000 BOXZ = 0.000 BETA = 0.000 NRUN = 1 NTT = 1 TEMP0 = 10.000 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 = 1000 ISVAT = 1 NSTLIM=******* INIT = 4 T = 0.00000 DT = 0.00200 VLIMIT= 0.000 IVEMAX= 0 NTC = 2 TOL = 0.00001 TOLR2 = 0.00010 NCORC = 0 ISHKFL= 1 ITIMTH= 0 JFASTW= 0 NTF = 2 NTID = 0 NTNB = 1 NSNB =***** IDIEL = 0 IELPER= 0 IMGSLT= 0 IDSX0 = 0 ITRSLU= 1 IOLEPS= 0 INTPRT= 0 ITIP = 0 CUT = 8.00000 SCNB = 2.00000 SCEE = 2.00000 DIELC = 1.00000 CUT2ND= 0.00000 CUTPRT= 0.00000 NTPR = 1000 NTWX = -1 NTWV = -1 NTWE = -1 NTWXM = 999999 NTWVM = 999999 NTWEM = 999999 IOUTFM= 0 ISANDE= 0 IPERAT= 0 IATCMP= 0 NTATDP= 0 ICMPDR= 0 NCMPDR= 0 NTWPRT= 0 NTWPR0= 0 NTR = 0 NRC = 0 NTRX = 1 TAUR = 1.000 INTR = 0 IBIGM = 1 IDUM1 = 0 NMRMAX= 0 IWTMAX = 0 ISFTRP= 0 RWELL = 5.00000 IFTIME= -1 CTIMT = 0.00000 ALMDA = 1.0000000 ALMDEL = 0.0001000 ISLDYN= -2 IDIFRG= 1 NSTMEQ= 100 NSTMUL= 200 NDMPMC= 0 IDWIDE= 0 IBNDLM= 0 IFTIME= 0 CTIMT = -------------------- DYNAMICALLY MODIFIED WINDOWS REQUESTED IAVSLP= 8 IAVSLM= 2 ISLP = 1 CORRSL= 0.8000000 AMXMOV= 0.10000 IAVDEL= -1 IAVDEM= 2 AMXDEL= 1.0000000 ALMDL0= 0.1000000E-03 DLMIN = 0.1000000E-05 DLMAX = 0.1000000 AMXRST= 0.5000000 NORSTS= 0 NTSD = 1000 -------------------- NSTPE = 2 NSTPA = 2 DTE = 0.00100 DTA = 0.00100 IVCAP = 0 MATCAP= 0 IFCAP = 0 NATCAP= 0 CUTCAP= 0.00000 XCAP = 0.00000 YCAP = 0.00000 ZCAP = 0.00000 FCAP = 1.50000 Water definition for fast 3pt model: Resname = WAT ; Oxygen_name = O ; Hyd_name1 = H1 ; Hyd_name2 = H2 ------------------ CALCULATION METHOD Dynamically Modified Interval Thermodynamic Integration ------------------ READING ATOMIC COORDINATES AND VELOCITIES ----------------------------------------- Title: # Using gibbs for MD of the perturbed state Number of triangulated 3-point waters found: 0 Solute/solvent pointers: IPTSOL= 7 NATRCM= 43 IPTRES= 7 IPTATM= 43 NSPSOL= 0 NSPSTR= 0 NSOLUT= 43 NATOM = 43 | Total accumulated time: 0.06 (seconds) / 0.00 (hours) %GIBBS-I-NEWRUN, Begining NRUN = 1 nb-update: total= 693 hbpair= 0 pert= 42 NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 11.417 PRESS = 0.00 Etotal = -8.08879 Kinetic = 1.12306 Potential = -9.21185 Bond = 0.57780 Angle = 1.58370 Dihed = 5.12417 1-4 VdW = 6.36122 1-4 Elec= 31.82169 Van d Waal = 10.52612 Elect. = -65.20655 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 1.000000 Last F.E. update: Lambda = 1.000000 Step = 0 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 1.000000 F_energy = 0.00000 (Note: values are unchanged from last report) ------------------------------------------------------------------------------ NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 11.508 PRESS = 0.00 Etotal = -10.72093 Kinetic = 1.13196 Potential = -11.85290 Bond = 0.78555 Angle = 2.28320 Dihed = 4.32013 1-4 VdW = 4.39503 1-4 Elec= 30.37012 Van d Waal = 5.34368 Elect. = -59.35061 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.997584 Last F.E. update: Lambda = 0.999800 Step = 900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.999800 F_energy = -0.00904 ELEC = -0.008 NONB = -0.001 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 1.000000-->0.997584 NWINDOWS= 3 delta(LAMBDA)=0.8054461E-03 dA/d(LAMBDA) [SLOPE]= 45.163 slope*delta(LAMBDA)= 0.52352E-01 corr. coef.= 1.000000 pts for line= 2.50 delA(for)-delA(rev)= 0.15098E-02 multiplier= 1.0000 delta(free energy): 0.30137E-02 max. dA= -0.45293E-02 min. dA= -0.45119E-02 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 13.130 PRESS = 0.00 Etotal = -10.41048 Kinetic = 1.29158 Potential = -11.70206 Bond = 0.77702 Angle = 1.66192 Dihed = 4.52233 1-4 VdW = 4.79121 1-4 Elec= 30.55435 Van d Waal = 5.20807 Elect. = -59.21697 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.990975 Last F.E. update: Lambda = 0.993172 Step = 1800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.993172 F_energy = -0.31056 ELEC = -0.270 NONB = -0.041 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.997584-->0.990975 NWINDOWS= 3 delta(LAMBDA)=0.2202972E-02 dA/d(LAMBDA) [SLOPE]= 45.490 slope*delta(LAMBDA)= 0.10021 corr. coef.= 1.000000 pts for line= 5.00 delA(for)-delA(rev)= 0.32375E-01 multiplier= 1.0000 delta(free energy): 0.10051 max. dA= -0.10081 min. dA= -0.99959E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 9.518 PRESS = 0.00 Etotal = -10.11587 Kinetic = 0.93623 Potential = -11.05211 Bond = 0.54567 Angle = 1.87666 Dihed = 4.62638 1-4 VdW = 5.03251 1-4 Elec= 30.74586 Van d Waal = 5.38510 Elect. = -59.26429 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.984372 Last F.E. update: Lambda = 0.984372 Step = 3000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.984372 F_energy = -0.70745 ELEC = -0.615 NONB = -0.093 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.990975-->0.982165 NWINDOWS= 4 delta(LAMBDA)=0.2202383E-02 dA/d(LAMBDA) [SLOPE]= 45.346 slope*delta(LAMBDA)= 0.99868E-01 corr. coef.= 0.999998 pts for line= 7.75 delA(for)-delA(rev)= 0.40848E-03 multiplier= 1.0000 delta(free energy): 0.99223E-01 max. dA= -0.99522E-01 min. dA= -0.98923E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 10.736 PRESS = 0.00 Etotal = -9.73993 Kinetic = 1.05606 Potential = -10.79599 Bond = 1.08020 Angle = 2.48853 Dihed = 4.03979 1-4 VdW = 4.01480 1-4 Elec= 29.84659 Van d Waal = 3.89842 Elect. = -56.16431 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.975531 Last F.E. update: Lambda = 0.977744 Step = 3900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.977744 F_energy = -1.00794 ELEC = -0.876 NONB = -0.132 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.982165-->0.975531 NWINDOWS= 3 delta(LAMBDA)=0.2211434E-02 dA/d(LAMBDA) [SLOPE]= 45.202 slope*delta(LAMBDA)= 0.99960E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.40621E-03 multiplier= 1.0000 delta(free energy): 0.10016 max. dA= -0.10035 min. dA= -0.99965E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 11.948 PRESS = 0.00 Etotal = -9.41436 Kinetic = 1.17526 Potential = -10.58963 Bond = 0.92407 Angle = 1.76373 Dihed = 4.50699 1-4 VdW = 4.74056 1-4 Elec= 30.40130 Van d Waal = 5.09719 Elect. = -58.02347 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.968895 Last F.E. update: Lambda = 0.971107 Step = 4800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.971107 F_energy = -1.30619 ELEC = -1.135 NONB = -0.171 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.975531-->0.968895 NWINDOWS= 3 delta(LAMBDA)=0.2211928E-02 dA/d(LAMBDA) [SLOPE]= 45.196 slope*delta(LAMBDA)= 0.99971E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.24016E-03 multiplier= 1.0000 delta(free energy): 0.99416E-01 max. dA= -0.99660E-01 min. dA= -0.99244E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 10.132 PRESS = 0.00 Etotal = -9.11556 Kinetic = 0.99667 Potential = -10.11224 Bond = 0.83419 Angle = 2.29805 Dihed = 4.62719 1-4 VdW = 4.40526 1-4 Elec= 30.40698 Van d Waal = 5.15878 Elect. = -57.84270 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.962243 Last F.E. update: Lambda = 0.962243 Step = 6000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.962243 F_energy = -1.70588 ELEC = -1.482 NONB = -0.224 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.968895-->0.960022 NWINDOWS= 4 delta(LAMBDA)=0.2218320E-02 dA/d(LAMBDA) [SLOPE]= 45.045 slope*delta(LAMBDA)= 0.99923E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.32755E-03 multiplier= 1.0000 delta(free energy): 0.99924E-01 max. dA= -0.10025 min. dA= -0.99462E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 7.107 PRESS = 0.00 Etotal = -8.73560 Kinetic = 0.69912 Potential = -9.43472 Bond = 1.25816 Angle = 2.82770 Dihed = 4.39125 1-4 VdW = 3.97505 1-4 Elec= 30.00967 Van d Waal = 4.64130 Elect. = -56.53786 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.953358 Last F.E. update: Lambda = 0.955580 Step = 6900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.955580 F_energy = -2.00415 ELEC = -1.742 NONB = -0.262 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.960022-->0.953358 NWINDOWS= 3 delta(LAMBDA)=0.2221268E-02 dA/d(LAMBDA) [SLOPE]= 45.001 slope*delta(LAMBDA)= 0.99959E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.19684E-03 multiplier= 1.0000 delta(free energy): 0.99423E-01 max. dA= -0.99479E-01 min. dA= -0.99352E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 10.317 PRESS = 0.00 Etotal = -8.42614 Kinetic = 1.01488 Potential = -9.44101 Bond = 0.69130 Angle = 2.02044 Dihed = 4.83848 1-4 VdW = 4.69060 1-4 Elec= 30.59510 Van d Waal = 5.51774 Elect. = -57.79467 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.946678 Last F.E. update: Lambda = 0.948908 Step = 7800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.948908 F_energy = -2.30365 ELEC = -2.002 NONB = -0.302 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.953358-->0.946678 NWINDOWS= 3 delta(LAMBDA)=0.2226681E-02 dA/d(LAMBDA) [SLOPE]= 44.862 slope*delta(LAMBDA)= 0.99894E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.23217E-03 multiplier= 1.0000 delta(free energy): 0.99832E-01 max. dA= -0.10005 min. dA= -0.99458E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 10.845 PRESS = 0.00 Etotal = -8.12304 Kinetic = 1.06680 Potential = -9.18984 Bond = 0.95433 Angle = 2.38028 Dihed = 4.57215 1-4 VdW = 4.28054 1-4 Elec= 30.28049 Van d Waal = 4.22700 Elect. = -55.88464 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.939985 Last F.E. update: Lambda = 0.939985 Step = 9000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.939985 F_energy = -2.70138 ELEC = -2.348 NONB = -0.353 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.946678-->0.937752 NWINDOWS= 4 delta(LAMBDA)=0.2231442E-02 dA/d(LAMBDA) [SLOPE]= 44.789 slope*delta(LAMBDA)= 0.99944E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.28447E-03 multiplier= 1.0000 delta(free energy): 0.99432E-01 max. dA= -0.10003 min. dA= -0.99117E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 9.657 PRESS = 0.00 Etotal = -7.71714 Kinetic = 0.94988 Potential = -8.66702 Bond = 0.96638 Angle = 2.66927 Dihed = 4.34824 1-4 VdW = 4.08128 1-4 Elec= 29.99294 Van d Waal = 4.03915 Elect. = -54.76429 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.931034 Last F.E. update: Lambda = 0.933277 Step = 9900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.933277 F_energy = -3.00085 ELEC = -2.608 NONB = -0.392 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.937752-->0.931034 NWINDOWS= 3 delta(LAMBDA)=0.2239307E-02 dA/d(LAMBDA) [SLOPE]= 44.604 slope*delta(LAMBDA)= 0.99883E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.30544E-03 multiplier= 1.0000 delta(free energy): 0.99825E-01 max. dA= -0.10011 min. dA= -0.99277E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 9.972 PRESS = 0.00 Etotal = -7.43615 Kinetic = 0.98092 Potential = -8.41707 Bond = 0.81089 Angle = 2.26034 Dihed = 4.74166 1-4 VdW = 4.42261 1-4 Elec= 30.25724 Van d Waal = 4.51952 Elect. = -55.42933 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.924303 Last F.E. update: Lambda = 0.926546 Step = 10800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.926546 F_energy = -3.30003 ELEC = -2.869 NONB = -0.431 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.931034-->0.924303 NWINDOWS= 3 delta(LAMBDA)=0.2243906E-02 dA/d(LAMBDA) [SLOPE]= 44.564 slope*delta(LAMBDA)= 0.99998E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.37726E-03 multiplier= 1.0000 delta(free energy): 0.99727E-01 max. dA= -0.99960E-01 min. dA= -0.99569E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 9.321 PRESS = 0.00 Etotal = -7.12792 Kinetic = 0.91691 Potential = -8.04484 Bond = 1.12223 Angle = 2.32877 Dihed = 4.44039 1-4 VdW = 4.14628 1-4 Elec= 30.00580 Van d Waal = 3.91249 Elect. = -54.00081 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.917561 Last F.E. update: Lambda = 0.917561 Step = 12000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.917561 F_energy = -3.69859 ELEC = -3.216 NONB = -0.483 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.924303-->0.915308 NWINDOWS= 4 delta(LAMBDA)=0.2248702E-02 dA/d(LAMBDA) [SLOPE]= 44.420 slope*delta(LAMBDA)= 0.99886E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.68520E-03 multiplier= 1.0000 delta(free energy): 0.99640E-01 max. dA= -0.10039 min. dA= -0.98716E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 8.897 PRESS = 0.00 Etotal = -6.72383 Kinetic = 0.87511 Potential = -7.59894 Bond = 0.72505 Angle = 2.42786 Dihed = 4.45385 1-4 VdW = 4.40985 1-4 Elec= 30.12258 Van d Waal = 5.29104 Elect. = -55.02918 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.908541 Last F.E. update: Lambda = 0.910798 Step = 12900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.910798 F_energy = -3.99697 ELEC = -3.476 NONB = -0.521 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.915308-->0.908541 NWINDOWS= 3 delta(LAMBDA)=0.2255496E-02 dA/d(LAMBDA) [SLOPE]= 44.312 slope*delta(LAMBDA)= 0.99945E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.51655E-03 multiplier= 1.0000 delta(free energy): 0.99458E-01 max. dA= -0.99863E-01 min. dA= -0.99244E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 9.445 PRESS = 0.00 Etotal = -6.41403 Kinetic = 0.92904 Potential = -7.34307 Bond = 0.79501 Angle = 2.56236 Dihed = 4.51455 1-4 VdW = 4.28481 1-4 Elec= 30.17245 Van d Waal = 5.02706 Elect. = -54.69931 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.901764 Last F.E. update: Lambda = 0.904025 Step = 13800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.904025 F_energy = -4.29444 ELEC = -3.735 NONB = -0.559 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.908541-->0.901764 NWINDOWS= 3 delta(LAMBDA)=0.2259262E-02 dA/d(LAMBDA) [SLOPE]= 44.199 slope*delta(LAMBDA)= 0.99858E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.40700E-03 multiplier= 1.0000 delta(free energy): 0.99156E-01 max. dA= -0.99846E-01 min. dA= -0.98642E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 11.391 PRESS = 0.00 Etotal = -6.14535 Kinetic = 1.12044 Potential = -7.26579 Bond = 1.03950 Angle = 2.12558 Dihed = 4.18094 1-4 VdW = 4.36598 1-4 Elec= 30.23713 Van d Waal = 5.03197 Elect. = -54.24688 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.894952 Last F.E. update: Lambda = 0.894952 Step = 15000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.894952 F_energy = -4.69115 ELEC = -4.081 NONB = -0.610 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.901764-->0.892675 NWINDOWS= 4 delta(LAMBDA)=0.2272023E-02 dA/d(LAMBDA) [SLOPE]= 43.942 slope*delta(LAMBDA)= 0.99838E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.58486E-03 multiplier= 1.0000 delta(free energy): 0.99179E-01 max. dA= -0.99759E-01 min. dA= -0.98645E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 9.500 PRESS = 0.00 Etotal = -5.72227 Kinetic = 0.93451 Potential = -6.65678 Bond = 0.61460 Angle = 2.13680 Dihed = 4.28952 1-4 VdW = 4.74400 1-4 Elec= 30.29289 Van d Waal = 5.14459 Elect. = -53.87918 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.885815 Last F.E. update: Lambda = 0.888106 Step = 15900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.888106 F_energy = -4.98825 ELEC = -4.341 NONB = -0.648 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.892675-->0.885815 NWINDOWS= 3 delta(LAMBDA)=0.2286898E-02 dA/d(LAMBDA) [SLOPE]= 43.641 slope*delta(LAMBDA)= 0.99801E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.64095E-03 multiplier= 1.0000 delta(free energy): 0.99034E-01 max. dA= -0.99359E-01 min. dA= -0.98542E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 10.374 PRESS = 0.00 Etotal = -5.43182 Kinetic = 1.02046 Potential = -6.45228 Bond = 0.80304 Angle = 2.77612 Dihed = 4.22887 1-4 VdW = 4.12736 1-4 Elec= 30.13122 Van d Waal = 3.78929 Elect. = -52.30818 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.878915 Last F.E. update: Lambda = 0.881219 Step = 16800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.881219 F_energy = -5.28644 ELEC = -4.601 NONB = -0.685 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.885815-->0.878915 NWINDOWS= 3 delta(LAMBDA)=0.2300035E-02 dA/d(LAMBDA) [SLOPE]= 43.415 slope*delta(LAMBDA)= 0.99856E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.72037E-03 multiplier= 1.0000 delta(free energy): 0.99395E-01 max. dA= -0.99839E-01 min. dA= -0.98834E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 10.094 PRESS = 0.00 Etotal = -5.13988 Kinetic = 0.99291 Potential = -6.13279 Bond = 0.82884 Angle = 2.00707 Dihed = 4.56888 1-4 VdW = 4.63679 1-4 Elec= 30.38464 Van d Waal = 4.19351 Elect. = -52.75251 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.871988 Last F.E. update: Lambda = 0.871988 Step = 18000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.871988 F_energy = -5.68285 ELEC = -4.949 NONB = -0.734 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.878915-->0.869672 NWINDOWS= 4 delta(LAMBDA)=0.2310578E-02 dA/d(LAMBDA) [SLOPE]= 43.209 slope*delta(LAMBDA)= 0.99838E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.61518E-03 multiplier= 1.0000 delta(free energy): 0.99104E-01 max. dA= -0.99512E-01 min. dA= -0.98610E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 9.802 PRESS = 0.00 Etotal = -4.74754 Kinetic = 0.96415 Potential = -5.71170 Bond = 0.91468 Angle = 2.36194 Dihed = 4.05001 1-4 VdW = 4.42084 1-4 Elec= 29.94000 Van d Waal = 4.16294 Elect. = -51.56210 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.862695 Last F.E. update: Lambda = 0.865025 Step = 18900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.865025 F_energy = -5.98037 ELEC = -5.209 NONB = -0.771 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.869672-->0.862695 NWINDOWS= 3 delta(LAMBDA)=0.2325807E-02 dA/d(LAMBDA) [SLOPE]= 42.914 slope*delta(LAMBDA)= 0.99810E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.40159E-03 multiplier= 1.0000 delta(free energy): 0.99173E-01 max. dA= -0.99570E-01 min. dA= -0.98794E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 9.964 PRESS = 0.00 Etotal = -4.44224 Kinetic = 0.98013 Potential = -5.42237 Bond = 0.55944 Angle = 2.35783 Dihed = 4.47283 1-4 VdW = 4.66771 1-4 Elec= 30.51653 Van d Waal = 3.85607 Elect. = -51.85277 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.855683 Last F.E. update: Lambda = 0.858024 Step = 19800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.858024 F_energy = -6.27752 ELEC = -5.470 NONB = -0.807 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.862695-->0.855683 NWINDOWS= 3 delta(LAMBDA)=0.2337139E-02 dA/d(LAMBDA) [SLOPE]= 42.718 slope*delta(LAMBDA)= 0.99839E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.55010E-03 multiplier= 1.0000 delta(free energy): 0.99049E-01 max. dA= -0.99671E-01 min. dA= -0.98671E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 10.283 PRESS = 0.00 Etotal = -4.14799 Kinetic = 1.01148 Potential = -5.15947 Bond = 0.82968 Angle = 2.72825 Dihed = 4.10204 1-4 VdW = 4.06831 1-4 Elec= 30.08153 Van d Waal = 4.80298 Elect. = -51.77225 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.848632 Last F.E. update: Lambda = 0.848632 Step = 21000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.848632 F_energy = -6.67477 ELEC = -5.819 NONB = -0.856 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.855683-->0.846273 NWINDOWS= 4 delta(LAMBDA)=0.2352609E-02 dA/d(LAMBDA) [SLOPE]= 42.432 slope*delta(LAMBDA)= 0.99824E-01 corr. coef.= 0.999997 pts for line= 8.00 delA(for)-delA(rev)= 0.55231E-03 multiplier= 1.0000 delta(free energy): 0.99313E-01 max. dA= -0.10004 min. dA= -0.98719E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 9.458 PRESS = 0.00 Etotal = -3.75691 Kinetic = 0.93031 Potential = -4.68722 Bond = 0.81390 Angle = 1.95816 Dihed = 4.67193 1-4 VdW = 4.80181 1-4 Elec= 30.36368 Van d Waal = 3.50917 Elect. = -50.80586 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.839182 Last F.E. update: Lambda = 0.841547 Step = 21900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.841547 F_energy = -6.97302 ELEC = -6.081 NONB = -0.892 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.846273-->0.839182 NWINDOWS= 3 delta(LAMBDA)=0.2363798E-02 dA/d(LAMBDA) [SLOPE]= 42.271 slope*delta(LAMBDA)= 0.99919E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.85246E-03 multiplier= 1.0000 delta(free energy): 0.99416E-01 max. dA= -0.99931E-01 min. dA= -0.98793E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 9.894 PRESS = 0.00 Etotal = -3.45469 Kinetic = 0.97321 Potential = -4.42790 Bond = 0.94871 Angle = 2.58014 Dihed = 4.31168 1-4 VdW = 4.16076 1-4 Elec= 30.03320 Van d Waal = 4.57353 Elect. = -51.03592 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.832064 Last F.E. update: Lambda = 0.834442 Step = 22800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.834442 F_energy = -7.26892 ELEC = -6.342 NONB = -0.927 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.839182-->0.832064 NWINDOWS= 3 delta(LAMBDA)=0.2372480E-02 dA/d(LAMBDA) [SLOPE]= 42.045 slope*delta(LAMBDA)= 0.99751E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.33383E-03 multiplier= 1.0000 delta(free energy): 0.98634E-01 max. dA= -0.98847E-01 min. dA= -0.98522E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 10.205 PRESS = 0.00 Etotal = -3.14417 Kinetic = 1.00381 Potential = -4.14797 Bond = 0.77880 Angle = 1.99500 Dihed = 4.45948 1-4 VdW = 4.78354 1-4 Elec= 30.40929 Van d Waal = 3.53957 Elect. = -50.11365 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.824890 Last F.E. update: Lambda = 0.824890 Step = 24000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.824890 F_energy = -7.66501 ELEC = -6.691 NONB = -0.974 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.832064-->0.822489 NWINDOWS= 4 delta(LAMBDA)=0.2393902E-02 dA/d(LAMBDA) [SLOPE]= 41.681 slope*delta(LAMBDA)= 0.99780E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.29180E-03 multiplier= 1.0000 delta(free energy): 0.99022E-01 max. dA= -0.99270E-01 min. dA= -0.98850E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 9.000 PRESS = 0.00 Etotal = -2.73927 Kinetic = 0.88529 Potential = -3.62456 Bond = 1.00068 Angle = 2.59739 Dihed = 4.19645 1-4 VdW = 4.26710 1-4 Elec= 30.00045 Van d Waal = 3.03938 Elect. = -48.72600 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.815252 Last F.E. update: Lambda = 0.817670 Step = 24900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.817670 F_energy = -7.96174 ELEC = -6.953 NONB = -1.009 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.822489-->0.815252 NWINDOWS= 3 delta(LAMBDA)=0.2412085E-02 dA/d(LAMBDA) [SLOPE]= 41.369 slope*delta(LAMBDA)= 0.99784E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.47497E-03 multiplier= 1.0000 delta(free energy): 0.98910E-01 max. dA= -0.99537E-01 min. dA= -0.98481E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 26000 TIME(PS) = 52.000 TEMP(K) = 10.538 PRESS = 0.00 Etotal = -2.44646 Kinetic = 1.03654 Potential = -3.48301 Bond = 0.73631 Angle = 2.19085 Dihed = 4.44659 1-4 VdW = 4.56436 1-4 Elec= 30.29476 Van d Waal = 4.81275 Elect. = -50.52863 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.807972 Last F.E. update: Lambda = 0.810403 Step = 25800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.810403 F_energy = -8.25874 ELEC = -7.215 NONB = -1.044 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.815252-->0.807972 NWINDOWS= 3 delta(LAMBDA)=0.2426682E-02 dA/d(LAMBDA) [SLOPE]= 41.131 slope*delta(LAMBDA)= 0.99811E-01 corr. coef.= 0.999998 pts for line= 8.00 delA(for)-delA(rev)= 0.32746E-03 multiplier= 1.0000 delta(free energy): 0.99002E-01 max. dA= -0.99537E-01 min. dA= -0.98555E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 27000 TIME(PS) = 54.000 TEMP(K) = 10.163 PRESS = 0.00 Etotal = -2.17236 Kinetic = 0.99966 Potential = -3.17202 Bond = 0.78735 Angle = 2.68052 Dihed = 4.00562 1-4 VdW = 4.17462 1-4 Elec= 29.90891 Van d Waal = 3.59901 Elect. = -48.32804 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.800651 Last F.E. update: Lambda = 0.800651 Step = 27000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.800651 F_energy = -8.65538 ELEC = -7.566 NONB = -1.089 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.807972-->0.798202 NWINDOWS= 4 delta(LAMBDA)=0.2442537E-02 dA/d(LAMBDA) [SLOPE]= 40.863 slope*delta(LAMBDA)= 0.99809E-01 corr. coef.= 0.999997 pts for line= 8.00 delA(for)-delA(rev)= 0.37923E-03 multiplier= 1.0000 delta(free energy): 0.99158E-01 max. dA= -0.99435E-01 min. dA= -0.98964E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 28000 TIME(PS) = 56.000 TEMP(K) = 9.875 PRESS = 0.00 Etotal = -1.76667 Kinetic = 0.97139 Potential = -2.73806 Bond = 0.57914 Angle = 2.67493 Dihed = 4.16216 1-4 VdW = 4.39755 1-4 Elec= 30.25877 Van d Waal = 2.92113 Elect. = -47.73175 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.790825 Last F.E. update: Lambda = 0.793287 Step = 27900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.793287 F_energy = -8.95279 ELEC = -7.829 NONB = -1.123 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.798202-->0.790825 NWINDOWS= 3 delta(LAMBDA)=0.2459157E-02 dA/d(LAMBDA) [SLOPE]= 40.603 slope*delta(LAMBDA)= 0.99848E-01 corr. coef.= 0.999999 pts for line= 8.00 delA(for)-delA(rev)= 0.88000E-03 multiplier= 1.0000 delta(free energy): 0.99138E-01 max. dA= -0.99825E-01 min. dA= -0.98645E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 29000 TIME(PS) = 58.000 TEMP(K) = 8.417 PRESS = 0.00 Etotal = -1.43974 Kinetic = 0.82790 Potential = -2.26764 Bond = 1.17802 Angle = 2.41182 Dihed = 4.23469 1-4 VdW = 4.38464 1-4 Elec= 30.05744 Van d Waal = 2.31525 Elect. = -46.84950 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.783411 Last F.E. update: Lambda = 0.785888 Step = 28800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.785888 F_energy = -9.24843 ELEC = -8.092 NONB = -1.157 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.790825-->0.783411 NWINDOWS= 3 delta(LAMBDA)=0.2471261E-02 dA/d(LAMBDA) [SLOPE]= 40.364 slope*delta(LAMBDA)= 0.99749E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.66252E-03 multiplier= 1.0000 delta(free energy): 0.98546E-01 max. dA= -0.99175E-01 min. dA= -0.97961E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 9.010 PRESS = 0.00 Etotal = -1.16306 Kinetic = 0.88623 Potential = -2.04929 Bond = 0.97670 Angle = 2.43767 Dihed = 4.13234 1-4 VdW = 4.46073 1-4 Elec= 30.29106 Van d Waal = 2.59967 Elect. = -46.94747 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.775939 Last F.E. update: Lambda = 0.775939 Step = 30000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.775939 F_energy = -9.64414 ELEC = -8.443 NONB = -1.201 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.783411-->0.773436 NWINDOWS= 4 delta(LAMBDA)=0.2493670E-02 dA/d(LAMBDA) [SLOPE]= 40.006 slope*delta(LAMBDA)= 0.99762E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.10123E-02 multiplier= 1.0000 delta(free energy): 0.98928E-01 max. dA= -0.99566E-01 min. dA= -0.98152E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 31000 TIME(PS) = 62.000 TEMP(K) = 10.587 PRESS = 0.00 Etotal = -0.77987 Kinetic = 1.04137 Potential = -1.82123 Bond = 0.71742 Angle = 2.75425 Dihed = 4.21569 1-4 VdW = 4.29310 1-4 Elec= 30.26852 Van d Waal = 2.67813 Elect. = -46.74835 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.765897 Last F.E. update: Lambda = 0.768414 Step = 30900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.768414 F_energy = -9.94057 ELEC = -8.707 NONB = -1.234 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.773436-->0.765897 NWINDOWS= 3 delta(LAMBDA)=0.2513125E-02 dA/d(LAMBDA) [SLOPE]= 39.707 slope*delta(LAMBDA)= 0.99787E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.82107E-03 multiplier= 1.0000 delta(free energy): 0.98810E-01 max. dA= -0.99340E-01 min. dA= -0.98066E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 32000 TIME(PS) = 64.000 TEMP(K) = 9.551 PRESS = 0.00 Etotal = -0.47944 Kinetic = 0.93948 Potential = -1.41891 Bond = 0.61814 Angle = 2.44007 Dihed = 4.11618 1-4 VdW = 4.62222 1-4 Elec= 30.07465 Van d Waal = 3.09820 Elect. = -46.38838 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.758301 Last F.E. update: Lambda = 0.760840 Step = 31800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.760840 F_energy = -10.23703 ELEC = -8.971 NONB = -1.266 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.765897-->0.758301 NWINDOWS= 3 delta(LAMBDA)=0.2532087E-02 dA/d(LAMBDA) [SLOPE]= 39.381 slope*delta(LAMBDA)= 0.99717E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.41319E-03 multiplier= 1.0000 delta(free energy): 0.98817E-01 max. dA= -0.99093E-01 min. dA= -0.98626E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 33000 TIME(PS) = 66.000 TEMP(K) = 11.065 PRESS = 0.00 Etotal = -0.19271 Kinetic = 1.08844 Potential = -1.28115 Bond = 0.68516 Angle = 2.40019 Dihed = 4.28327 1-4 VdW = 4.48102 1-4 Elec= 30.15683 Van d Waal = 3.15276 Elect. = -46.44039 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.750649 Last F.E. update: Lambda = 0.750649 Step = 33000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.750649 F_energy = -10.63243 ELEC = -9.324 NONB = -1.309 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.758301-->0.748086 NWINDOWS= 4 delta(LAMBDA)=0.2553665E-02 dA/d(LAMBDA) [SLOPE]= 39.076 slope*delta(LAMBDA)= 0.99786E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.71516E-03 multiplier= 1.0000 delta(free energy): 0.98850E-01 max. dA= -0.99589E-01 min. dA= -0.98254E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 34000 TIME(PS) = 68.000 TEMP(K) = 11.355 PRESS = 0.00 Etotal = 0.20833 Kinetic = 1.11694 Potential = -0.90861 Bond = 0.96314 Angle = 2.50518 Dihed = 4.09943 1-4 VdW = 4.28698 1-4 Elec= 30.16465 Van d Waal = 2.80565 Elect. = -45.73363 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.740362 Last F.E. update: Lambda = 0.742943 Step = 33900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.742943 F_energy = -10.92977 ELEC = -9.589 NONB = -1.340 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.748086-->0.740362 NWINDOWS= 3 delta(LAMBDA)=0.2574735E-02 dA/d(LAMBDA) [SLOPE]= 38.748 slope*delta(LAMBDA)= 0.99766E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.63415E-03 multiplier= 1.0000 delta(free energy): 0.99115E-01 max. dA= -0.99628E-01 min. dA= -0.98504E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 11.085 PRESS = 0.00 Etotal = 0.51957 Kinetic = 1.09037 Potential = -0.57080 Bond = 0.96532 Angle = 2.38628 Dihed = 4.28356 1-4 VdW = 4.40208 1-4 Elec= 30.21854 Van d Waal = 2.10988 Elect. = -44.93646 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.732589 Last F.E. update: Lambda = 0.735184 Step = 34800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.735184 F_energy = -11.22588 ELEC = -9.854 NONB = -1.372 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.740362-->0.732589 NWINDOWS= 3 delta(LAMBDA)=0.2590992E-02 dA/d(LAMBDA) [SLOPE]= 38.522 slope*delta(LAMBDA)= 0.99809E-01 corr. coef.= 0.999997 pts for line= 8.00 delA(for)-delA(rev)= 0.71185E-03 multiplier= 1.0000 delta(free energy): 0.98703E-01 max. dA= -0.99034E-01 min. dA= -0.98485E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 36000 TIME(PS) = 72.000 TEMP(K) = 9.807 PRESS = 0.00 Etotal = 0.82342 Kinetic = 0.96464 Potential = -0.14122 Bond = 0.57984 Angle = 2.79954 Dihed = 4.53866 1-4 VdW = 4.30824 1-4 Elec= 30.25503 Van d Waal = 1.84558 Elect. = -44.46812 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.724759 Last F.E. update: Lambda = 0.724759 Step = 36000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.724759 F_energy = -11.62067 ELEC = -10.208 NONB = -1.413 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.732589-->0.722134 NWINDOWS= 4 delta(LAMBDA)=0.2613667E-02 dA/d(LAMBDA) [SLOPE]= 38.147 slope*delta(LAMBDA)= 0.99703E-01 corr. coef.= 0.999994 pts for line= 8.00 delA(for)-delA(rev)= 0.95576E-03 multiplier= 1.0000 delta(free energy): 0.98698E-01 max. dA= -0.99644E-01 min. dA= -0.97745E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 37000 TIME(PS) = 74.000 TEMP(K) = 7.796 PRESS = 0.00 Etotal = 1.23038 Kinetic = 0.76685 Potential = 0.46353 Bond = 0.85659 Angle = 2.84224 Dihed = 4.19382 1-4 VdW = 4.20463 1-4 Elec= 29.95929 Van d Waal = 2.24886 Elect. = -43.84190 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.714222 Last F.E. update: Lambda = 0.716864 Step = 36900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.716864 F_energy = -11.91717 ELEC = -10.474 NONB = -1.443 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.722134-->0.714222 NWINDOWS= 3 delta(LAMBDA)=0.2637291E-02 dA/d(LAMBDA) [SLOPE]= 37.844 slope*delta(LAMBDA)= 0.99805E-01 corr. coef.= 0.999997 pts for line= 8.00 delA(for)-delA(rev)= 0.66050E-03 multiplier= 1.0000 delta(free energy): 0.98835E-01 max. dA= -0.99472E-01 min. dA= -0.98398E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 38000 TIME(PS) = 76.000 TEMP(K) = 10.014 PRESS = 0.00 Etotal = 1.50388 Kinetic = 0.98500 Potential = 0.51888 Bond = 0.63983 Angle = 2.45723 Dihed = 4.55846 1-4 VdW = 4.45038 1-4 Elec= 30.08019 Van d Waal = 2.21431 Elect. = -43.88151 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.706260 Last F.E. update: Lambda = 0.708921 Step = 37800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.708921 F_energy = -12.21335 ELEC = -10.740 NONB = -1.473 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.714222-->0.706260 NWINDOWS= 3 delta(LAMBDA)=0.2654209E-02 dA/d(LAMBDA) [SLOPE]= 37.573 slope*delta(LAMBDA)= 0.99726E-01 corr. coef.= 0.999995 pts for line= 8.00 delA(for)-delA(rev)= 0.50585E-03 multiplier= 1.0000 delta(free energy): 0.98727E-01 max. dA= -0.99199E-01 min. dA= -0.98483E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 39000 TIME(PS) = 78.000 TEMP(K) = 10.391 PRESS = 0.00 Etotal = 1.78738 Kinetic = 1.02211 Potential = 0.76527 Bond = 0.92944 Angle = 2.01805 Dihed = 4.39197 1-4 VdW = 4.68396 1-4 Elec= 30.31989 Van d Waal = 1.65029 Elect. = -43.22833 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.698235 Last F.E. update: Lambda = 0.698235 Step = 39000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.698235 F_energy = -12.60784 ELEC = -11.095 NONB = -1.513 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.706260-->0.695548 NWINDOWS= 4 delta(LAMBDA)=0.2677909E-02 dA/d(LAMBDA) [SLOPE]= 37.254 slope*delta(LAMBDA)= 0.99762E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.68960E-03 multiplier= 1.0000 delta(free energy): 0.98620E-01 max. dA= -0.99529E-01 min. dA= -0.97938E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 8.962 PRESS = 0.00 Etotal = 2.21661 Kinetic = 0.88155 Potential = 1.33507 Bond = 0.61526 Angle = 2.62769 Dihed = 4.12201 1-4 VdW = 4.54650 1-4 Elec= 30.22189 Van d Waal = 1.78572 Elect. = -42.58400 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.687441 Last F.E. update: Lambda = 0.690151 Step = 39900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.690151 F_energy = -12.90425 ELEC = -11.362 NONB = -1.542 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.695548-->0.687441 NWINDOWS= 3 delta(LAMBDA)=0.2702307E-02 dA/d(LAMBDA) [SLOPE]= 36.903 slope*delta(LAMBDA)= 0.99723E-01 corr. coef.= 0.999994 pts for line= 8.00 delA(for)-delA(rev)= 0.75007E-03 multiplier= 1.0000 delta(free energy): 0.98805E-01 max. dA= -0.99379E-01 min. dA= -0.98449E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 41000 TIME(PS) = 82.000 TEMP(K) = 10.464 PRESS = 0.00 Etotal = 2.49197 Kinetic = 1.02928 Potential = 1.46269 Bond = 0.61151 Angle = 2.38856 Dihed = 4.22733 1-4 VdW = 4.45017 1-4 Elec= 30.22673 Van d Waal = 2.31565 Elect. = -42.75724 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.679271 Last F.E. update: Lambda = 0.682000 Step = 40800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.682000 F_energy = -13.20050 ELEC = -11.629 NONB = -1.572 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.687441-->0.679271 NWINDOWS= 3 delta(LAMBDA)=0.2723501E-02 dA/d(LAMBDA) [SLOPE]= 36.638 slope*delta(LAMBDA)= 0.99782E-01 corr. coef.= 0.999997 pts for line= 8.00 delA(for)-delA(rev)= 0.10091E-02 multiplier= 1.0000 delta(free energy): 0.98749E-01 max. dA= -0.99578E-01 min. dA= -0.97679E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 42000 TIME(PS) = 84.000 TEMP(K) = 10.947 PRESS = 0.00 Etotal = 2.78881 Kinetic = 1.07684 Potential = 1.71198 Bond = 0.72343 Angle = 2.47048 Dihed = 4.12646 1-4 VdW = 4.52556 1-4 Elec= 30.30917 Van d Waal = 1.61597 Elect. = -42.05910 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.671039 Last F.E. update: Lambda = 0.671039 Step = 42000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.671039 F_energy = -13.59490 ELEC = -11.985 NONB = -1.610 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.679271-->0.668276 NWINDOWS= 4 delta(LAMBDA)=0.2748508E-02 dA/d(LAMBDA) [SLOPE]= 36.269 slope*delta(LAMBDA)= 0.99683E-01 corr. coef.= 0.999992 pts for line= 8.00 delA(for)-delA(rev)= 0.82420E-03 multiplier= 1.0000 delta(free energy): 0.98601E-01 max. dA= -0.99126E-01 min. dA= -0.97894E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 43000 TIME(PS) = 86.000 TEMP(K) = 9.718 PRESS = 0.00 Etotal = 3.19232 Kinetic = 0.95596 Potential = 2.23637 Bond = 0.67409 Angle = 2.48892 Dihed = 4.43455 1-4 VdW = 4.52154 1-4 Elec= 30.21615 Van d Waal = 0.92399 Elect. = -41.02287 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.659946 Last F.E. update: Lambda = 0.662729 Step = 42900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.662729 F_energy = -13.89043 ELEC = -12.253 NONB = -1.638 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.668276-->0.659946 NWINDOWS= 3 delta(LAMBDA)=0.2776693E-02 dA/d(LAMBDA) [SLOPE]= 35.928 slope*delta(LAMBDA)= 0.99759E-01 corr. coef.= 0.999996 pts for line= 8.00 delA(for)-delA(rev)= 0.87382E-03 multiplier= 1.0000 delta(free energy): 0.98509E-01 max. dA= -0.99745E-01 min. dA= -0.97743E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 44000 TIME(PS) = 88.000 TEMP(K) = 9.206 PRESS = 0.00 Etotal = 3.49894 Kinetic = 0.90554 Potential = 2.59340 Bond = 0.62017 Angle = 2.48567 Dihed = 4.40693 1-4 VdW = 4.47797 1-4 Elec= 30.00495 Van d Waal = 1.76345 Elect. = -41.16576 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.651551 Last F.E. update: Lambda = 0.654358 Step = 43800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.654358 F_energy = -14.18539 ELEC = -12.520 NONB = -1.665 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.659946-->0.651551 NWINDOWS= 3 delta(LAMBDA)=0.2798538E-02 dA/d(LAMBDA) [SLOPE]= 35.616 slope*delta(LAMBDA)= 0.99673E-01 corr. coef.= 0.999991 pts for line= 8.00 delA(for)-delA(rev)= 0.11963E-02 multiplier= 1.0000 delta(free energy): 0.98322E-01 max. dA= -0.99337E-01 min. dA= -0.97342E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 9.860 PRESS = 0.00 Etotal = 3.77066 Kinetic = 0.96991 Potential = 2.80075 Bond = 0.66523 Angle = 2.42794 Dihed = 4.09800 1-4 VdW = 4.51101 1-4 Elec= 30.08499 Van d Waal = 0.81201 Elect. = -39.79843 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.643073 Last F.E. update: Lambda = 0.643073 Step = 45000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.643073 F_energy = -14.58058 ELEC = -12.878 NONB = -1.702 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.651551-->0.640234 NWINDOWS= 4 delta(LAMBDA)=0.2829155E-02 dA/d(LAMBDA) [SLOPE]= 35.256 slope*delta(LAMBDA)= 0.99745E-01 corr. coef.= 0.999994 pts for line= 8.00 delA(for)-delA(rev)= 0.13391E-02 multiplier= 1.0000 delta(free energy): 0.98796E-01 max. dA= -0.99905E-01 min. dA= -0.97564E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 46000 TIME(PS) = 92.000 TEMP(K) = 10.024 PRESS = 0.00 Etotal = 4.18576 Kinetic = 0.98601 Potential = 3.19975 Bond = 0.76482 Angle = 2.49122 Dihed = 4.16200 1-4 VdW = 4.51857 1-4 Elec= 30.12631 Van d Waal = 1.18806 Elect. = -40.05124 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.631670 Last F.E. update: Lambda = 0.634532 Step = 45900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.634532 F_energy = -14.87592 ELEC = -13.147 NONB = -1.729 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.640234-->0.631670 NWINDOWS= 3 delta(LAMBDA)=0.2854624E-02 dA/d(LAMBDA) [SLOPE]= 34.927 slope*delta(LAMBDA)= 0.99704E-01 corr. coef.= 0.999990 pts for line= 8.00 delA(for)-delA(rev)= 0.11864E-02 multiplier= 1.0000 delta(free energy): 0.98448E-01 max. dA= -0.99597E-01 min. dA= -0.97616E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 47000 TIME(PS) = 94.000 TEMP(K) = 9.435 PRESS = 0.00 Etotal = 4.46832 Kinetic = 0.92804 Potential = 3.54028 Bond = 0.59499 Angle = 2.45607 Dihed = 4.10642 1-4 VdW = 4.62494 1-4 Elec= 30.31906 Van d Waal = 1.19874 Elect. = -39.75993 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.623024 Last F.E. update: Lambda = 0.625914 Step = 46800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.625914 F_energy = -15.17229 ELEC = -13.416 NONB = -1.756 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.631670-->0.623024 NWINDOWS= 3 delta(LAMBDA)=0.2882156E-02 dA/d(LAMBDA) [SLOPE]= 34.600 slope*delta(LAMBDA)= 0.99722E-01 corr. coef.= 0.999995 pts for line= 8.00 delA(for)-delA(rev)= 0.11451E-02 multiplier= 1.0000 delta(free energy): 0.98790E-01 max. dA= -0.99389E-01 min. dA= -0.97726E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 48000 TIME(PS) = 96.000 TEMP(K) = 8.865 PRESS = 0.00 Etotal = 4.78689 Kinetic = 0.87204 Potential = 3.91485 Bond = 0.60764 Angle = 2.86396 Dihed = 4.13361 1-4 VdW = 4.41781 1-4 Elec= 30.06146 Van d Waal = 0.62269 Elect. = -38.79232 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.614302 Last F.E. update: Lambda = 0.614302 Step = 48000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.614302 F_energy = -15.56544 ELEC = -13.774 NONB = -1.791 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.623024-->0.611375 NWINDOWS= 4 delta(LAMBDA)=0.2912233E-02 dA/d(LAMBDA) [SLOPE]= 34.220 slope*delta(LAMBDA)= 0.99654E-01 corr. coef.= 0.999990 pts for line= 8.00 delA(for)-delA(rev)= 0.28661E-03 multiplier= 1.0000 delta(free energy): 0.98287E-01 max. dA= -0.98587E-01 min. dA= -0.97882E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 49000 TIME(PS) = 98.000 TEMP(K) = 10.209 PRESS = 0.00 Etotal = 5.17406 Kinetic = 1.00418 Potential = 4.16987 Bond = 0.70666 Angle = 2.23128 Dihed = 4.05067 1-4 VdW = 4.62766 1-4 Elec= 30.25335 Van d Waal = 0.84024 Elect. = -38.53999 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.602531 Last F.E. update: Lambda = 0.605489 Step = 48900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.605489 F_energy = -15.86182 ELEC = -14.045 NONB = -1.817 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.611375-->0.602531 NWINDOWS= 3 delta(LAMBDA)=0.2947832E-02 dA/d(LAMBDA) [SLOPE]= 33.827 slope*delta(LAMBDA)= 0.99714E-01 corr. coef.= 0.999997 pts for line= 8.00 delA(for)-delA(rev)= 0.24026E-03 multiplier= 1.0000 delta(free energy): 0.98792E-01 max. dA= -0.98987E-01 min. dA= -0.98439E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 10.321 PRESS = 0.00 Etotal = 5.45842 Kinetic = 1.01520 Potential = 4.44322 Bond = 0.62044 Angle = 2.56420 Dihed = 4.22341 1-4 VdW = 4.42479 1-4 Elec= 30.24308 Van d Waal = 0.59897 Elect. = -38.23167 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.593610 Last F.E. update: Lambda = 0.596597 Step = 49800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.596597 F_energy = -16.15502 ELEC = -14.313 NONB = -1.842 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.602531-->0.593610 NWINDOWS= 3 delta(LAMBDA)=0.2973713E-02 dA/d(LAMBDA) [SLOPE]= 33.491 slope*delta(LAMBDA)= 0.99592E-01 corr. coef.= 0.999988 pts for line= 8.00 delA(for)-delA(rev)= 0.12953E-02 multiplier= 1.0000 delta(free energy): 0.97736E-01 max. dA= -0.98842E-01 min. dA= -0.96954E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 51000 TIME(PS) = 102.000 TEMP(K) = 10.742 PRESS = 0.00 Etotal = 5.73806 Kinetic = 1.05664 Potential = 4.68142 Bond = 0.77185 Angle = 2.37166 Dihed = 4.19548 1-4 VdW = 4.46983 1-4 Elec= 30.12956 Van d Waal = 0.39476 Elect. = -37.65173 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.584585 Last F.E. update: Lambda = 0.584585 Step = 51000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.584585 F_energy = -16.54911 ELEC = -14.674 NONB = -1.875 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.593610-->0.581553 NWINDOWS= 4 delta(LAMBDA)=0.3014306E-02 dA/d(LAMBDA) [SLOPE]= 33.063 slope*delta(LAMBDA)= 0.99660E-01 corr. coef.= 0.999992 pts for line= 8.00 delA(for)-delA(rev)= 0.89733E-03 multiplier= 1.0000 delta(free energy): 0.98521E-01 max. dA= -0.99338E-01 min. dA= -0.97745E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 52000 TIME(PS) = 104.000 TEMP(K) = 11.249 PRESS = 0.00 Etotal = 6.13052 Kinetic = 1.10655 Potential = 5.02397 Bond = 0.64236 Angle = 2.46411 Dihed = 4.19457 1-4 VdW = 4.40270 1-4 Elec= 30.16854 Van d Waal = 0.12943 Elect. = -36.97774 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.572413 Last F.E. update: Lambda = 0.575469 Step = 51900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.575469 F_energy = -16.84235 ELEC = -14.943 NONB = -1.900 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.581553-->0.572413 NWINDOWS= 3 delta(LAMBDA)=0.3046680E-02 dA/d(LAMBDA) [SLOPE]= 32.705 slope*delta(LAMBDA)= 0.99641E-01 corr. coef.= 0.999989 pts for line= 8.00 delA(for)-delA(rev)= 0.70250E-03 multiplier= 1.0000 delta(free energy): 0.97746E-01 max. dA= -0.98936E-01 min. dA= -0.97139E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 53000 TIME(PS) = 106.000 TEMP(K) = 10.585 PRESS = 0.00 Etotal = 6.43682 Kinetic = 1.04125 Potential = 5.39557 Bond = 0.61872 Angle = 2.49619 Dihed = 4.06635 1-4 VdW = 4.54333 1-4 Elec= 30.04537 Van d Waal = -0.12768 Elect. = -36.24673 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.563160 Last F.E. update: Lambda = 0.566254 Step = 52800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.566254 F_energy = -17.13860 ELEC = -15.215 NONB = -1.924 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.572413-->0.563160 NWINDOWS= 3 delta(LAMBDA)=0.3084227E-02 dA/d(LAMBDA) [SLOPE]= 32.317 slope*delta(LAMBDA)= 0.99671E-01 corr. coef.= 0.999990 pts for line= 8.00 delA(for)-delA(rev)= 0.11470E-02 multiplier= 1.0000 delta(free energy): 0.98751E-01 max. dA= -0.99382E-01 min. dA= -0.98184E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 54000 TIME(PS) = 108.000 TEMP(K) = 9.895 PRESS = 0.00 Etotal = 6.73485 Kinetic = 0.97333 Potential = 5.76153 Bond = 0.67578 Angle = 2.64254 Dihed = 3.84121 1-4 VdW = 4.59404 1-4 Elec= 30.01586 Van d Waal = 0.08290 Elect. = -36.09082 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.553807 Last F.E. update: Lambda = 0.553807 Step = 54000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.553807 F_energy = -17.53045 ELEC = -15.575 NONB = -1.955 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.563160-->0.550668 NWINDOWS= 4 delta(LAMBDA)=0.3123076E-02 dA/d(LAMBDA) [SLOPE]= 31.899 slope*delta(LAMBDA)= 0.99622E-01 corr. coef.= 0.999988 pts for line= 8.00 delA(for)-delA(rev)= 0.12015E-02 multiplier= 1.0000 delta(free energy): 0.97963E-01 max. dA= -0.99149E-01 min. dA= -0.96925E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 10.029 PRESS = 0.00 Etotal = 7.13153 Kinetic = 0.98652 Potential = 6.14501 Bond = 0.59934 Angle = 2.68497 Dihed = 3.86860 1-4 VdW = 4.48101 1-4 Elec= 30.11710 Van d Waal = -0.23594 Elect. = -35.37007 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.541171 Last F.E. update: Lambda = 0.544350 Step = 54900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.544350 F_energy = -17.82669 ELEC = -15.848 NONB = -1.979 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.550668-->0.541171 NWINDOWS= 3 delta(LAMBDA)=0.3165698E-02 dA/d(LAMBDA) [SLOPE]= 31.479 slope*delta(LAMBDA)= 0.99653E-01 corr. coef.= 0.999994 pts for line= 8.00 delA(for)-delA(rev)= 0.83886E-03 multiplier= 1.0000 delta(free energy): 0.98747E-01 max. dA= -0.99499E-01 min. dA= -0.97405E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 56000 TIME(PS) = 112.000 TEMP(K) = 10.888 PRESS = 0.00 Etotal = 7.42745 Kinetic = 1.07103 Potential = 6.35641 Bond = 0.73581 Angle = 2.69389 Dihed = 4.05839 1-4 VdW = 4.22889 1-4 Elec= 29.84504 Van d Waal = -0.18501 Elect. = -35.02060 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.531588 Last F.E. update: Lambda = 0.534795 Step = 55800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.534795 F_energy = -18.11860 ELEC = -16.118 NONB = -2.001 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.541171-->0.531588 NWINDOWS= 3 delta(LAMBDA)=0.3194426E-02 dA/d(LAMBDA) [SLOPE]= 31.172 slope*delta(LAMBDA)= 0.99575E-01 corr. coef.= 0.999986 pts for line= 8.00 delA(for)-delA(rev)= 0.13423E-02 multiplier= 1.0000 delta(free energy): 0.97302E-01 max. dA= -0.97847E-01 min. dA= -0.96660E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 57000 TIME(PS) = 114.000 TEMP(K) = 9.515 PRESS = 0.00 Etotal = 7.72082 Kinetic = 0.93599 Potential = 6.78482 Bond = 0.81609 Angle = 2.56953 Dihed = 4.12082 1-4 VdW = 4.28023 1-4 Elec= 30.17004 Van d Waal = -0.69270 Elect. = -34.47918 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.521882 Last F.E. update: Lambda = 0.521882 Step = 57000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.521882 F_energy = -18.51085 ELEC = -16.480 NONB = -2.031 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.531588-->0.518620 NWINDOWS= 4 delta(LAMBDA)=0.3241874E-02 dA/d(LAMBDA) [SLOPE]= 30.721 slope*delta(LAMBDA)= 0.99591E-01 corr. coef.= 0.999987 pts for line= 8.00 delA(for)-delA(rev)= 0.87596E-03 multiplier= 1.0000 delta(free energy): 0.98063E-01 max. dA= -0.99144E-01 min. dA= -0.97056E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 58000 TIME(PS) = 116.000 TEMP(K) = 8.847 PRESS = 0.00 Etotal = 8.12827 Kinetic = 0.87024 Potential = 7.25803 Bond = 0.69075 Angle = 2.84318 Dihed = 3.90698 1-4 VdW = 4.35950 1-4 Elec= 30.01985 Van d Waal = -0.01029 Elect. = -34.55195 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.508764 Last F.E. update: Lambda = 0.512057 Step = 57900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.512057 F_energy = -18.80571 ELEC = -16.753 NONB = -2.052 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.518620-->0.508764 NWINDOWS= 3 delta(LAMBDA)=0.3285434E-02 dA/d(LAMBDA) [SLOPE]= 30.339 slope*delta(LAMBDA)= 0.99675E-01 corr. coef.= 0.999987 pts for line= 8.00 delA(for)-delA(rev)= 0.15891E-02 multiplier= 1.0000 delta(free energy): 0.98286E-01 max. dA= -0.99348E-01 min. dA= -0.96753E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 59000 TIME(PS) = 118.000 TEMP(K) = 9.599 PRESS = 0.00 Etotal = 8.42745 Kinetic = 0.94417 Potential = 7.48328 Bond = 0.51921 Angle = 2.67145 Dihed = 3.91818 1-4 VdW = 4.62279 1-4 Elec= 30.07141 Van d Waal = -0.76267 Elect. = -33.55708 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.498784 Last F.E. update: Lambda = 0.502125 Step = 58800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.502125 F_energy = -19.10108 ELEC = -17.027 NONB = -2.074 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.508764-->0.498784 NWINDOWS= 3 delta(LAMBDA)=0.3326471E-02 dA/d(LAMBDA) [SLOPE]= 29.948 slope*delta(LAMBDA)= 0.99622E-01 corr. coef.= 0.999990 pts for line= 8.00 delA(for)-delA(rev)= 0.75704E-03 multiplier= 1.0000 delta(free energy): 0.98457E-01 max. dA= -0.98955E-01 min. dA= -0.97530E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 8.686 PRESS = 0.00 Etotal = 8.73458 Kinetic = 0.85437 Potential = 7.88021 Bond = 0.69308 Angle = 2.45130 Dihed = 4.03333 1-4 VdW = 4.63279 1-4 Elec= 30.12275 Van d Waal = -0.48715 Elect. = -33.56588 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.488694 Last F.E. update: Lambda = 0.488694 Step = 60000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.488694 F_energy = -19.49195 ELEC = -17.390 NONB = -2.102 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.498784-->0.485294 NWINDOWS= 4 delta(LAMBDA)=0.3372708E-02 dA/d(LAMBDA) [SLOPE]= 29.516 slope*delta(LAMBDA)= 0.99546E-01 corr. coef.= 0.999983 pts for line= 8.00 delA(for)-delA(rev)= 0.16242E-02 multiplier= 1.0000 delta(free energy): 0.97717E-01 max. dA= -0.99753E-01 min. dA= -0.96071E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 61000 TIME(PS) = 122.000 TEMP(K) = 10.664 PRESS = 0.00 Etotal = 9.09783 Kinetic = 1.04898 Potential = 8.04885 Bond = 0.56878 Angle = 2.57571 Dihed = 3.84272 1-4 VdW = 4.65550 1-4 Elec= 30.04678 Van d Waal = -1.31128 Elect. = -32.32935 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.475017 Last F.E. update: Lambda = 0.478461 Step = 60900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.478461 F_energy = -19.78432 ELEC = -17.662 NONB = -2.122 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.485294-->0.475017 NWINDOWS= 3 delta(LAMBDA)=0.3425474E-02 dA/d(LAMBDA) [SLOPE]= 29.051 slope*delta(LAMBDA)= 0.99511E-01 corr. coef.= 0.999986 pts for line= 8.00 delA(for)-delA(rev)= 0.16785E-02 multiplier= 1.0000 delta(free energy): 0.97458E-01 max. dA= -0.98106E-01 min. dA= -0.96329E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 62000 TIME(PS) = 124.000 TEMP(K) = 11.060 PRESS = 0.00 Etotal = 9.40042 Kinetic = 1.08791 Potential = 8.31252 Bond = 0.58997 Angle = 2.92940 Dihed = 3.99074 1-4 VdW = 4.27709 1-4 Elec= 29.86809 Van d Waal = -1.18740 Elect. = -32.15537 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.464606 Last F.E. update: Lambda = 0.468087 Step = 61800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.468087 F_energy = -20.07753 ELEC = -17.936 NONB = -2.142 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.475017-->0.464606 NWINDOWS= 3 delta(LAMBDA)=0.3470422E-02 dA/d(LAMBDA) [SLOPE]= 28.699 slope*delta(LAMBDA)= 0.99595E-01 corr. coef.= 0.999982 pts for line= 8.00 delA(for)-delA(rev)= 0.10016E-02 multiplier= 1.0000 delta(free energy): 0.97736E-01 max. dA= -0.98794E-01 min. dA= -0.96643E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 63000 TIME(PS) = 126.000 TEMP(K) = 10.964 PRESS = 0.00 Etotal = 9.70035 Kinetic = 1.07845 Potential = 8.62190 Bond = 1.03319 Angle = 2.31698 Dihed = 4.01234 1-4 VdW = 4.25205 1-4 Elec= 29.93603 Van d Waal = -0.90400 Elect. = -32.02469 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.454038 Last F.E. update: Lambda = 0.454038 Step = 63000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.454038 F_energy = -20.47072 ELEC = -18.303 NONB = -2.168 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.464606-->0.450495 NWINDOWS= 4 delta(LAMBDA)=0.3527613E-02 dA/d(LAMBDA) [SLOPE]= 28.237 slope*delta(LAMBDA)= 0.99608E-01 corr. coef.= 0.999988 pts for line= 8.00 delA(for)-delA(rev)= 0.17698E-02 multiplier= 1.0000 delta(free energy): 0.98298E-01 max. dA= -0.10018 min. dA= -0.96631E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 64000 TIME(PS) = 128.000 TEMP(K) = 9.364 PRESS = 0.00 Etotal = 10.07735 Kinetic = 0.92108 Potential = 9.15627 Bond = 0.71271 Angle = 2.41877 Dihed = 3.87120 1-4 VdW = 4.61586 1-4 Elec= 30.03927 Van d Waal = -1.19834 Elect. = -31.30319 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.439765 Last F.E. update: Lambda = 0.443359 Step = 63900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.443359 F_energy = -20.76427 ELEC = -18.577 NONB = -2.187 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.450495-->0.439765 NWINDOWS= 3 delta(LAMBDA)=0.3576760E-02 dA/d(LAMBDA) [SLOPE]= 27.839 slope*delta(LAMBDA)= 0.99572E-01 corr. coef.= 0.999975 pts for line= 8.00 delA(for)-delA(rev)= 0.13606E-02 multiplier= 1.0000 delta(free energy): 0.97849E-01 max. dA= -0.99125E-01 min. dA= -0.95838E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 9.840 PRESS = 0.00 Etotal = 10.38121 Kinetic = 0.96792 Potential = 9.41328 Bond = 0.36332 Angle = 2.70412 Dihed = 3.84667 1-4 VdW = 4.64356 1-4 Elec= 30.12527 Van d Waal = -0.95380 Elect. = -31.31585 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.428892 Last F.E. update: Lambda = 0.432540 Step = 64800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.432540 F_energy = -21.05566 ELEC = -18.850 NONB = -2.205 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.439765-->0.428892 NWINDOWS= 3 delta(LAMBDA)=0.3624331E-02 dA/d(LAMBDA) [SLOPE]= 27.431 slope*delta(LAMBDA)= 0.99415E-01 corr. coef.= 0.999980 pts for line= 8.00 delA(for)-delA(rev)= 0.15399E-02 multiplier= 1.0000 delta(free energy): 0.97129E-01 max. dA= -0.97890E-01 min. dA= -0.96198E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 66000 TIME(PS) = 132.000 TEMP(K) = 9.964 PRESS = 0.00 Etotal = 10.68295 Kinetic = 0.98015 Potential = 9.70280 Bond = 0.72768 Angle = 2.55681 Dihed = 3.91930 1-4 VdW = 4.51877 1-4 Elec= 29.97450 Van d Waal = -1.94562 Elect. = -30.04864 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.417865 Last F.E. update: Lambda = 0.417865 Step = 66000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.417865 F_energy = -21.44379 ELEC = -19.215 NONB = -2.229 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.428892-->0.414148 NWINDOWS= 4 delta(LAMBDA)=0.3686093E-02 dA/d(LAMBDA) [SLOPE]= 26.987 slope*delta(LAMBDA)= 0.99474E-01 corr. coef.= 0.999973 pts for line= 8.00 delA(for)-delA(rev)= 0.26038E-02 multiplier= 1.0000 delta(free energy): 0.97034E-01 max. dA= -0.99886E-01 min. dA= -0.94170E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 67000 TIME(PS) = 134.000 TEMP(K) = 10.366 PRESS = 0.00 Etotal = 11.04433 Kinetic = 1.01968 Potential = 10.02465 Bond = 0.57488 Angle = 2.73502 Dihed = 4.06849 1-4 VdW = 4.45679 1-4 Elec= 29.90662 Van d Waal = -1.56864 Elect. = -30.14850 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.402870 Last F.E. update: Lambda = 0.406642 Step = 66900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.406642 F_energy = -21.73813 ELEC = -19.491 NONB = -2.247 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.414148-->0.402870 NWINDOWS= 3 delta(LAMBDA)=0.3759158E-02 dA/d(LAMBDA) [SLOPE]= 26.483 slope*delta(LAMBDA)= 0.99554E-01 corr. coef.= 0.999971 pts for line= 8.00 delA(for)-delA(rev)= 0.25948E-02 multiplier= 1.0000 delta(free energy): 0.98113E-01 max. dA= -0.10017 min. dA= -0.95681E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 68000 TIME(PS) = 136.000 TEMP(K) = 11.301 PRESS = 0.00 Etotal = 11.35470 Kinetic = 1.11165 Potential = 10.24305 Bond = 0.63308 Angle = 2.69295 Dihed = 3.79540 1-4 VdW = 4.37221 1-4 Elec= 29.89818 Van d Waal = -2.05485 Elect. = -29.09391 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.391420 Last F.E. update: Lambda = 0.395252 Step = 67800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.395252 F_energy = -22.03212 ELEC = -19.768 NONB = -2.264 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.402870-->0.391420 NWINDOWS= 3 delta(LAMBDA)=0.3816740E-02 dA/d(LAMBDA) [SLOPE]= 26.098 slope*delta(LAMBDA)= 0.99610E-01 corr. coef.= 0.999975 pts for line= 8.00 delA(for)-delA(rev)= 0.16063E-02 multiplier= 1.0000 delta(free energy): 0.97997E-01 max. dA= -0.99217E-01 min. dA= -0.96839E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 69000 TIME(PS) = 138.000 TEMP(K) = 10.639 PRESS = 0.00 Etotal = 11.63866 Kinetic = 1.04652 Potential = 10.59213 Bond = 0.74857 Angle = 2.48678 Dihed = 3.83184 1-4 VdW = 4.42776 1-4 Elec= 30.13421 Van d Waal = -1.20942 Elect. = -29.82761 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.379801 Last F.E. update: Lambda = 0.379801 Step = 69000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.379801 F_energy = -22.42164 ELEC = -20.135 NONB = -2.286 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.391420-->0.375881 NWINDOWS= 4 delta(LAMBDA)=0.3884898E-02 dA/d(LAMBDA) [SLOPE]= 25.594 slope*delta(LAMBDA)= 0.99424E-01 corr. coef.= 0.999974 pts for line= 8.00 delA(for)-delA(rev)= 0.23002E-02 multiplier= 1.0000 delta(free energy): 0.97379E-01 max. dA= -0.99888E-01 min. dA= -0.95222E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 9.499 PRESS = 0.00 Etotal = 12.04678 Kinetic = 0.93438 Potential = 11.11240 Bond = 0.73175 Angle = 2.56105 Dihed = 3.62075 1-4 VdW = 4.55922 1-4 Elec= 30.01373 Van d Waal = -2.15019 Elect. = -28.22390 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.363987 Last F.E. update: Lambda = 0.367987 Step = 69900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.367987 F_energy = -22.70992 ELEC = -20.408 NONB = -2.302 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.375881-->0.363987 NWINDOWS= 3 delta(LAMBDA)=0.3964471E-02 dA/d(LAMBDA) [SLOPE]= 25.035 slope*delta(LAMBDA)= 0.99245E-01 corr. coef.= 0.999955 pts for line= 8.00 delA(for)-delA(rev)= 0.31101E-02 multiplier= 1.0000 delta(free energy): 0.96096E-01 max. dA= -0.98894E-01 min. dA= -0.93814E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 71000 TIME(PS) = 142.000 TEMP(K) = 10.202 PRESS = 0.00 Etotal = 12.34218 Kinetic = 1.00352 Potential = 11.33866 Bond = 0.41464 Angle = 3.06946 Dihed = 3.72408 1-4 VdW = 4.43328 1-4 Elec= 30.12296 Van d Waal = -2.13526 Elect. = -28.29051 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.351855 Last F.E. update: Lambda = 0.355926 Step = 70800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.355926 F_energy = -23.00034 ELEC = -20.683 NONB = -2.317 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.363987-->0.351855 NWINDOWS= 3 delta(LAMBDA)=0.4043979E-02 dA/d(LAMBDA) [SLOPE]= 24.562 slope*delta(LAMBDA)= 0.99326E-01 corr. coef.= 0.999964 pts for line= 8.00 delA(for)-delA(rev)= 0.16441E-02 multiplier= 1.0000 delta(free energy): 0.96805E-01 max. dA= -0.97769E-01 min. dA= -0.95536E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 72000 TIME(PS) = 144.000 TEMP(K) = 10.512 PRESS = 0.00 Etotal = 12.63722 Kinetic = 1.03398 Potential = 11.60325 Bond = 0.68830 Angle = 2.43900 Dihed = 3.98115 1-4 VdW = 4.59309 1-4 Elec= 30.04777 Van d Waal = -2.26681 Elect. = -27.87926 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.339502 Last F.E. update: Lambda = 0.339502 Step = 72000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.339502 F_energy = -23.38920 ELEC = -21.052 NONB = -2.337 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.351855-->0.335339 NWINDOWS= 4 delta(LAMBDA)=0.4128954E-02 dA/d(LAMBDA) [SLOPE]= 24.088 slope*delta(LAMBDA)= 0.99453E-01 corr. coef.= 0.999972 pts for line= 8.00 delA(for)-delA(rev)= 0.23389E-02 multiplier= 1.0000 delta(free energy): 0.97215E-01 max. dA= -0.99052E-01 min. dA= -0.94894E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 73000 TIME(PS) = 146.000 TEMP(K) = 10.089 PRESS = 0.00 Etotal = 13.04348 Kinetic = 0.99243 Potential = 12.05106 Bond = 0.67320 Angle = 2.76170 Dihed = 3.67850 1-4 VdW = 4.44030 1-4 Elec= 29.97098 Van d Waal = -2.43444 Elect. = -27.03919 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.322700 Last F.E. update: Lambda = 0.326933 Step = 72900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.326933 F_energy = -23.67941 ELEC = -21.329 NONB = -2.351 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.335339-->0.322700 NWINDOWS= 3 delta(LAMBDA)=0.4213053E-02 dA/d(LAMBDA) [SLOPE]= 23.602 slope*delta(LAMBDA)= 0.99434E-01 corr. coef.= 0.999972 pts for line= 8.00 delA(for)-delA(rev)= 0.17505E-02 multiplier= 1.0000 delta(free energy): 0.96738E-01 max. dA= -0.99359E-01 min. dA= -0.95318E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 74000 TIME(PS) = 148.000 TEMP(K) = 9.237 PRESS = 0.00 Etotal = 13.31586 Kinetic = 0.90857 Potential = 12.40729 Bond = 0.59886 Angle = 2.59950 Dihed = 3.89541 1-4 VdW = 4.58198 1-4 Elec= 30.09250 Van d Waal = -2.33563 Elect. = -27.02533 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.309813 Last F.E. update: Lambda = 0.314136 Step = 73800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.314136 F_energy = -23.96863 ELEC = -21.604 NONB = -2.364 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.322700-->0.309813 NWINDOWS= 3 delta(LAMBDA)=0.4295737E-02 dA/d(LAMBDA) [SLOPE]= 23.120 slope*delta(LAMBDA)= 0.99316E-01 corr. coef.= 0.999956 pts for line= 8.00 delA(for)-delA(rev)= 0.17943E-02 multiplier= 1.0000 delta(free energy): 0.96406E-01 max. dA= -0.97945E-01 min. dA= -0.95189E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 9.103 PRESS = 0.00 Etotal = 13.62711 Kinetic = 0.89538 Potential = 12.73174 Bond = 0.84137 Angle = 2.61690 Dihed = 3.64263 1-4 VdW = 4.50767 1-4 Elec= 29.84499 Van d Waal = -2.64087 Elect. = -26.08096 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.296637 Last F.E. update: Lambda = 0.296637 Step = 75000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.296637 F_energy = -24.35436 ELEC = -21.973 NONB = -2.382 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.309813-->0.292181 NWINDOWS= 4 delta(LAMBDA)=0.4408013E-02 dA/d(LAMBDA) [SLOPE]= 22.516 slope*delta(LAMBDA)= 0.99244E-01 corr. coef.= 0.999968 pts for line= 8.00 delA(for)-delA(rev)= 0.18792E-02 multiplier= 1.0000 delta(free energy): 0.96434E-01 max. dA= -0.97860E-01 min. dA= -0.94664E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 76000 TIME(PS) = 152.000 TEMP(K) = 9.814 PRESS = 0.00 Etotal = 13.99600 Kinetic = 0.96533 Potential = 13.03067 Bond = 0.51805 Angle = 3.07900 Dihed = 3.90517 1-4 VdW = 4.34570 1-4 Elec= 29.82797 Van d Waal = -2.93874 Elect. = -25.70648 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.278622 Last F.E. update: Lambda = 0.283169 Step = 75900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.283169 F_energy = -24.64581 ELEC = -22.252 NONB = -2.394 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.292181-->0.278622 NWINDOWS= 3 delta(LAMBDA)=0.4519549E-02 dA/d(LAMBDA) [SLOPE]= 21.988 slope*delta(LAMBDA)= 0.99371E-01 corr. coef.= 0.999974 pts for line= 8.00 delA(for)-delA(rev)= 0.15945E-02 multiplier= 1.0000 delta(free energy): 0.97148E-01 max. dA= -0.98580E-01 min. dA= -0.96063E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 77000 TIME(PS) = 154.000 TEMP(K) = 11.610 PRESS = 0.00 Etotal = 14.27086 Kinetic = 1.14204 Potential = 13.12882 Bond = 0.54266 Angle = 3.03828 Dihed = 3.71890 1-4 VdW = 4.23072 1-4 Elec= 29.96300 Van d Waal = -2.69142 Elect. = -25.67331 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.264802 Last F.E. update: Lambda = 0.269440 Step = 76800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.269440 F_energy = -24.93234 ELEC = -22.526 NONB = -2.406 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.278622-->0.264802 NWINDOWS= 3 delta(LAMBDA)=0.4606624E-02 dA/d(LAMBDA) [SLOPE]= 21.549 slope*delta(LAMBDA)= 0.99264E-01 corr. coef.= 0.999961 pts for line= 8.00 delA(for)-delA(rev)= 0.22027E-02 multiplier= 1.0000 delta(free energy): 0.95512E-01 max. dA= -0.97978E-01 min. dA= -0.93286E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 78000 TIME(PS) = 156.000 TEMP(K) = 11.062 PRESS = 0.00 Etotal = 14.57008 Kinetic = 1.08815 Potential = 13.48193 Bond = 0.57792 Angle = 2.61705 Dihed = 3.63182 1-4 VdW = 4.58685 1-4 Elec= 29.91177 Van d Waal = -2.62745 Elect. = -25.21604 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.250628 Last F.E. update: Lambda = 0.250628 Step = 78000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.250628 F_energy = -25.31694 ELEC = -22.896 NONB = -2.421 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.264802-->0.245809 NWINDOWS= 4 delta(LAMBDA)=0.4748235E-02 dA/d(LAMBDA) [SLOPE]= 20.866 slope*delta(LAMBDA)= 0.99065E-01 corr. coef.= 0.999946 pts for line= 8.00 delA(for)-delA(rev)= 0.21431E-02 multiplier= 1.0000 delta(free energy): 0.96149E-01 max. dA= -0.96988E-01 min. dA= -0.94527E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 79000 TIME(PS) = 158.000 TEMP(K) = 8.697 PRESS = 0.00 Etotal = 14.97940 Kinetic = 0.85548 Potential = 14.12392 Bond = 0.41428 Angle = 2.74534 Dihed = 3.85653 1-4 VdW = 4.70240 1-4 Elec= 30.10995 Van d Waal = -3.04533 Elect. = -24.65925 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.231105 Last F.E. update: Lambda = 0.236048 Step = 78900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.236048 F_energy = -25.60450 ELEC = -23.172 NONB = -2.432 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.245809-->0.231105 NWINDOWS= 3 delta(LAMBDA)=0.4901451E-02 dA/d(LAMBDA) [SLOPE]= 20.239 slope*delta(LAMBDA)= 0.99197E-01 corr. coef.= 0.999959 pts for line= 8.00 delA(for)-delA(rev)= 0.12796E-02 multiplier= 1.0000 delta(free energy): 0.95852E-01 max. dA= -0.97203E-01 min. dA= -0.95176E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 10.241 PRESS = 0.00 Etotal = 15.26452 Kinetic = 1.00741 Potential = 14.25711 Bond = 0.73235 Angle = 2.81365 Dihed = 3.80377 1-4 VdW = 4.39449 1-4 Elec= 29.99075 Van d Waal = -3.29918 Elect. = -24.17872 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.216027 Last F.E. update: Lambda = 0.221103 Step = 79800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.221103 F_energy = -25.88895 ELEC = -23.447 NONB = -2.442 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.231105-->0.216027 NWINDOWS= 3 delta(LAMBDA)=0.5026152E-02 dA/d(LAMBDA) [SLOPE]= 19.702 slope*delta(LAMBDA)= 0.99020E-01 corr. coef.= 0.999951 pts for line= 8.00 delA(for)-delA(rev)= 0.13190E-02 multiplier= 1.0000 delta(free energy): 0.94818E-01 max. dA= -0.95580E-01 min. dA= -0.94040E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 81000 TIME(PS) = 162.000 TEMP(K) = 10.710 PRESS = 0.00 Etotal = 15.52337 Kinetic = 1.05349 Potential = 14.46988 Bond = 0.70241 Angle = 2.97255 Dihed = 3.56686 1-4 VdW = 4.26854 1-4 Elec= 29.87889 Van d Waal = -3.25647 Elect. = -23.66290 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.200492 Last F.E. update: Lambda = 0.200492 Step = 81000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.200492 F_energy = -26.26976 ELEC = -23.815 NONB = -2.455 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.216027-->0.195206 NWINDOWS= 4 delta(LAMBDA)=0.5205193E-02 dA/d(LAMBDA) [SLOPE]= 19.015 slope*delta(LAMBDA)= 0.98961E-01 corr. coef.= 0.999944 pts for line= 8.00 delA(for)-delA(rev)= 0.10530E-02 multiplier= 1.0000 delta(free energy): 0.95203E-01 max. dA= -0.96205E-01 min. dA= -0.94272E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 82000 TIME(PS) = 164.000 TEMP(K) = 9.985 PRESS = 0.00 Etotal = 15.92298 Kinetic = 0.98220 Potential = 14.94078 Bond = 0.40264 Angle = 2.90243 Dihed = 3.80306 1-4 VdW = 4.50749 1-4 Elec= 30.10630 Van d Waal = -3.51066 Elect. = -23.27048 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.178983 Last F.E. update: Lambda = 0.184454 Step = 81900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.184454 F_energy = -26.55028 ELEC = -24.087 NONB = -2.463 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.195206-->0.178983 NWINDOWS= 3 delta(LAMBDA)=0.5407467E-02 dA/d(LAMBDA) [SLOPE]= 18.270 slope*delta(LAMBDA)= 0.98785E-01 corr. coef.= 0.999910 pts for line= 8.00 delA(for)-delA(rev)= 0.10532E-02 multiplier= 1.0000 delta(free energy): 0.93505E-01 max. dA= -0.93821E-01 min. dA= -0.92953E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 83000 TIME(PS) = 166.000 TEMP(K) = 11.441 PRESS = 0.00 Etotal = 16.19710 Kinetic = 1.12538 Potential = 15.07172 Bond = 0.46420 Angle = 2.73237 Dihed = 3.61615 1-4 VdW = 4.52598 1-4 Elec= 30.04542 Van d Waal = -3.42442 Elect. = -22.88798 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.162122 Last F.E. update: Lambda = 0.167815 Step = 82800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.167815 F_energy = -26.83156 ELEC = -24.360 NONB = -2.471 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.178983-->0.162122 NWINDOWS= 3 delta(LAMBDA)=0.5620486E-02 dA/d(LAMBDA) [SLOPE]= 17.558 slope*delta(LAMBDA)= 0.98671E-01 corr. coef.= 0.999913 pts for line= 8.00 delA(for)-delA(rev)= 0.10250E-02 multiplier= 1.0000 delta(free energy): 0.93762E-01 max. dA= -0.94703E-01 min. dA= -0.93089E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 84000 TIME(PS) = 168.000 TEMP(K) = 10.472 PRESS = 0.00 Etotal = 16.49846 Kinetic = 1.03007 Potential = 15.46839 Bond = 0.49401 Angle = 2.86043 Dihed = 3.56752 1-4 VdW = 4.56423 1-4 Elec= 30.03011 Van d Waal = -3.66795 Elect. = -22.37996 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.144564 Last F.E. update: Lambda = 0.144564 Step = 84000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.144564 F_energy = -27.20193 ELEC = -24.721 NONB = -2.481 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.162122-->0.138545 NWINDOWS= 4 delta(LAMBDA)=0.5894161E-02 dA/d(LAMBDA) [SLOPE]= 16.725 slope*delta(LAMBDA)= 0.98554E-01 corr. coef.= 0.999884 pts for line= 8.00 delA(for)-delA(rev)= 0.82884E-03 multiplier= 1.0000 delta(free energy): 0.92593E-01 max. dA= -0.93298E-01 min. dA= -0.91288E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 9.762 PRESS = 0.00 Etotal = 16.87863 Kinetic = 0.96024 Potential = 15.91840 Bond = 0.60857 Angle = 2.70083 Dihed = 3.64172 1-4 VdW = 4.58412 1-4 Elec= 30.06853 Van d Waal = -3.72014 Elect. = -21.96523 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.119871 Last F.E. update: Lambda = 0.126204 Step = 84900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.126204 F_energy = -27.47583 ELEC = -24.989 NONB = -2.487 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.138545-->0.119871 NWINDOWS= 3 delta(LAMBDA)=0.6224888E-02 dA/d(LAMBDA) [SLOPE]= 15.786 slope*delta(LAMBDA)= 0.98247E-01 corr. coef.= 0.999838 pts for line= 8.00 delA(for)-delA(rev)= 0.88363E-03 multiplier= 1.0000 delta(free energy): 0.91300E-01 max. dA= -0.91992E-01 min. dA= -0.90045E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 86000 TIME(PS) = 172.000 TEMP(K) = 10.212 PRESS = 0.00 Etotal = 17.13927 Kinetic = 1.00448 Potential = 16.13479 Bond = 0.48256 Angle = 3.18977 Dihed = 3.65623 1-4 VdW = 4.33006 1-4 Elec= 29.94653 Van d Waal = -3.99530 Elect. = -21.47505 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.100137 Last F.E. update: Lambda = 0.106847 Step = 85800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.106847 F_energy = -27.74790 ELEC = -25.255 NONB = -2.493 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.119871-->0.100137 NWINDOWS= 3 delta(LAMBDA)=0.6577837E-02 dA/d(LAMBDA) [SLOPE]= 14.907 slope*delta(LAMBDA)= 0.98031E-01 corr. coef.= 0.999795 pts for line= 8.00 delA(for)-delA(rev)= 0.12288E-02 multiplier= 1.0000 delta(free energy): 0.90690E-01 max. dA= -0.91456E-01 min. dA= -0.89931E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 87000 TIME(PS) = 174.000 TEMP(K) = 9.667 PRESS = 0.00 Etotal = 17.40973 Kinetic = 0.95086 Potential = 16.45887 Bond = 0.44803 Angle = 3.03222 Dihed = 3.75027 1-4 VdW = 4.50661 1-4 Elec= 29.92509 Van d Waal = -4.01011 Elect. = -21.19324 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.079150 Last F.E. update: Lambda = 0.079150 Step = 87000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.079150 F_energy = -28.10285 ELEC = -25.604 NONB = -2.499 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.100137-->0.071835 NWINDOWS= 4 delta(LAMBDA)=0.7075456E-02 dA/d(LAMBDA) [SLOPE]= 13.825 slope*delta(LAMBDA)= 0.97759E-01 corr. coef.= 0.999728 pts for line= 8.00 delA(for)-delA(rev)= 0.12288E-02 multiplier= 1.0000 delta(free energy): 0.88737E-01 max. dA= -0.89948E-01 min. dA= -0.87016E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 88000 TIME(PS) = 176.000 TEMP(K) = 9.506 PRESS = 0.00 Etotal = 17.75185 Kinetic = 0.93507 Potential = 16.81678 Bond = 0.42738 Angle = 2.64876 Dihed = 3.64143 1-4 VdW = 4.69591 1-4 Elec= 30.13045 Van d Waal = -3.94588 Elect. = -20.78126 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.048715 Last F.E. update: Lambda = 0.056639 Step = 87900 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.056639 F_energy = -28.36004 ELEC = -25.858 NONB = -2.502 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.071835-->0.048715 NWINDOWS= 3 delta(LAMBDA)=0.7706917E-02 dA/d(LAMBDA) [SLOPE]= 12.607 slope*delta(LAMBDA)= 0.97108E-01 corr. coef.= 0.999535 pts for line= 8.00 delA(for)-delA(rev)= 0.16991E-02 multiplier= 1.0000 delta(free energy): 0.85730E-01 max. dA= -0.88005E-01 min. dA= -0.83897E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 NSTEP = 89000 TIME(PS) = 178.000 TEMP(K) = 9.716 PRESS = 0.00 Etotal = 17.99820 Kinetic = 0.95571 Potential = 17.04250 Bond = 0.46966 Angle = 2.93643 Dihed = 3.63398 1-4 VdW = 4.59625 1-4 Elec= 29.90553 Van d Waal = -4.07284 Elect. = -20.42651 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 Current Lambda = 0.023234 Last F.E. update: Lambda = 0.032041 Step = 88800 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.032041 F_energy = -28.60750 ELEC = -26.102 NONB = -2.505 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 0.048715-->0.023234 NWINDOWS= 3 delta(LAMBDA)=0.8493701E-02 dA/d(LAMBDA) [SLOPE]= 11.349 slope*delta(LAMBDA)= 0.96307E-01 corr. coef.= 0.999231 pts for line= 8.00 delA(for)-delA(rev)= 0.18647E-02 multiplier= 1.0000 delta(free energy): 0.82488E-01 max. dA= -0.83905E-01 min. dA= -0.81006E-01 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 A V E R A G E S O V E R 90000 S T E P S NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 10.047 PRESS = 0.00 Etotal = 3.79723 Kinetic = 0.98830 Potential = 2.80893 Bond = 0.71450 Angle = 2.50289 Dihed = 4.10486 1-4 VdW = 4.48880 1-4 Elec= 30.13083 Van d Waal = 1.07845 Elect. = -40.21140 H-bond = 0.00000 Constraint = 0.00000 Ekcmt = 0.00000 VirT = 0.00000 Volume = 0.00000 R M S F L U C T U A T I O N S NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 1.023 PRESS = 0.00 Etotal = 8.52309 Kinetic = 0.10062 Potential = 8.52807 Bond = 0.17266 Angle = 0.32080 Dihed = 0.29383 1-4 VdW = 0.21057 1-4 Elec= 0.21111 Van d Waal = 3.09005 Elect. = 11.87893 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 = 90000 Method = T.I. Accumulated "forward" quantities (Regular) Lambda = 0.000000 F_energy = -28.85722 ELEC = -26.350 NONB = -2.507 14NB = 0.000 14EL = 0.000 BADH = 0.000 ------------------------------------------------------------------------------ DYNAMICALLY MODIFIED WINDOW STATISTICS: Averages (Abs. values); Lambda Interval: 1.000000-->0.000000 NWINDOWS= 300 delta(LAMBDA)=0.3389076E-02 dA/d(LAMBDA) [SLOPE]= 33.154 slope*delta(LAMBDA)= 0.99144E-01 corr. coef.= 0.999938 pts for line= 7.93 delA(for)-delA(rev)= 0.15159E-02 multiplier= 1.0000 delta(free energy): 0.96191E-01 max. dA= -0.10081 min. dA= -0.45119E-02 # Restarts due to AMXRST= 0 # Steps set to DLMIN= 0 DLMAX= 0 Routine Sec % ---------------------------- | Pairlist 0.00 0.00 | Nonbond 127.61 40.67 | Bond 2.21 0.70 | Angle 39.93 12.73 | Dihedral 107.73 34.33 | PMF 0.86 0.27 | Constraint 16.08 5.12 | Other 19.35 6.17 | Nonsetup 313.72 99.98 ---------------------------- | Total 313.77 0.09 Hours | Setup wallclock_t 0 seconds | Nonsetup wallclock_t 352 seconds