=>> Init data Presuming executables of amber suite to be in /home/pxq/software/amber10/exe =>> Reading input parameters Found VERBOSE => 0 Found PREFIX => pro-A Found PATH => ./traj Found START => 1 Found STOP => 50 Found OFFSET => 1 Found COMPLEX => 1 Found RECEPTOR => 1 Found LIGAND => 1 Found COMPT => ../pro-A-pop.prmtop Found RECPT => ../pro-pop.prmtop Found LIGPT => ../A.prmtop Found GC => 0 Found AS => 0 Found DC => 0 Found MM => 1 Found GB => 1 Found PB => 1 Found MS => 1 Found NM => 0 Found DCTYPE => 1 Found COMREC => 1-308 Found COMLIG => 309-309 Found COMPRI => 1-309 Found RECRES => 1-308 Found RECPRI => 1-308 Found RECMAP => 1-308 Found LIGRES => 1-1 Found LIGPRI => 1-1 Found LIGMAP => 309-309 Found PROC => 2 Found REFE => 0 Found INDI => 1.0 Found EXDI => 78.50 Found SCALE => 2 Found LINIT => 1000 Found PRBRAD => 1.4 Found ISTRNG => 0.0 Found RADIOPT => 0 Found NPOPT => 1 Found SURFTEN => 0.0072 Found SURFOFF => 0.00 Found IVCAP => 0 Found CUTCAP => -1.0 Found XCAP => 0.0 Found YCAP => 0.0 Found ZCAP => 0.0 Found DIELC => 1.0 Found IGB => 2 Found GBSA => 1 Found SALTCON => 0.00 Found EXTDIEL => 78.50 Found INTDIEL => 1.0 Found SURFTEN => 0.0072 Found SURFOFF => 0.00 Found PROBE => 0.0 Found DIELC => 4 Found MAXCYC => 10000 Found DRMS => 0.0001 Found BOX => no Found NTOTAL => 32660 Found NSTART => 1 Found NSTOP => 100 Found NFREQ => 1 Found NUMBER_LIG_GROUPS => 1 Found LSTART => 4883 Found LSTOP => 4922 Found NUMBER_REC_GROUPS => 2 Found RSTART => 1 Found RSTOP => 4882 Found RSTART => 4923 Found RSTOP => 32660 Found NUMBER_MUTANT_GROUPS => 3 Found MUTANT_ATOM1 => 1480 Found MUTANT_ATOM2 => 0 Found MUTANT_KEEP => 1486 Found MUTANT_REFERENCE => 1477 Found MUTANT_ATOM2 => 1498 Found MUTANT_ATOM1 => 1494 Found MUTANT_KEEP => 1500 Found MUTANT_REFERENCE => 1492 Found MUTANT_ATOM1 => 1552 Found MUTANT_ATOM2 => 0 Found MUTANT_KEEP => 1562 Found MUTANT_REFERENCE => 1549 Found TRAJECTORY => ../pro-A1-100.mdcrd.gz =>> Checking sanity Checking GENERAL Checking MM Checking PB Checking GB Checking MS =>> Creating input Sander input PBSA input =>> Calculating energy / entropy contributions Calc contrib for ./traj/pro-A_com.crd.1 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_com.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.1 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_rec.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.1 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ./traj/pro-A_lig.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS =>> Doing statistics =>> Reading input =>> Reordering files Final order: 1. pro-A_com.all.out: - 2. pro-A_rec.all.out: - 3. pro-A_lig.all.out: - =>> Reading files Reading pro-A_com.all.out WARNING: Missing PBCAV for PB in 40 -> Taken from 39 WARNING: Missing PBDIS for PB in 40 -> Taken from 39 WARNING: Missing SURF for MS in 40 -> Taken from 39 WARNING: Missing PBCAV for PB in 62 -> Taken from 61 WARNING: Missing PBDIS for PB in 62 -> Taken from 61 WARNING: Missing SURF for MS in 62 -> Taken from 61 WARNING: Missing PBCAV for PB in 140 -> Taken from 139 WARNING: Missing PBDIS for PB in 140 -> Taken from 139 WARNING: Missing SURF for MS in 140 -> Taken from 139 WARNING: Missing PBCAV for PB in 162 -> Taken from 161 WARNING: Missing PBDIS for PB in 162 -> Taken from 161 WARNING: Missing SURF for MS in 162 -> Taken from 161 WARNING: Missing PBCAV for PB in 240 -> Taken from 239 WARNING: Missing PBDIS for PB in 240 -> Taken from 239 WARNING: Missing SURF for MS in 240 -> Taken from 239 WARNING: Missing PBCAV for PB in 262 -> Taken from 261 WARNING: Missing PBDIS for PB in 262 -> Taken from 261 WARNING: Missing SURF for MS in 262 -> Taken from 261 WARNING: Missing PBCAV for PB in 340 -> Taken from 339 WARNING: Missing PBDIS for PB in 340 -> Taken from 339 WARNING: Missing SURF for MS in 340 -> Taken from 339 WARNING: Missing PBCAV for PB in 390 -> Taken from 389 WARNING: Missing PBDIS for PB in 390 -> Taken from 389 WARNING: Missing SURF for MS in 390 -> Taken from 389 Reading pro-A_rec.all.out Checking consistency of CALC Checking consistency of DATA WARNING: Missing PB for PB in 37 -> Taken from 36 WARNING: Missing PBCAV for PB in 37 -> Taken from 36 WARNING: Missing PBDIS for PB in 37 -> Taken from 36 WARNING: Missing SURF for MS in 37 -> Taken from 36 WARNING: Missing PBCAV for PB in 100 -> Taken from 99 WARNING: Missing PBDIS for PB in 100 -> Taken from 99 WARNING: Missing SURF for MS in 100 -> Taken from 99 WARNING: Missing PBCAV for PB in 200 -> Taken from 199 WARNING: Missing PBDIS for PB in 200 -> Taken from 199 WARNING: Missing SURF for MS in 200 -> Taken from 199 Reading pro-A_lig.all.out Checking consistency of CALC Checking consistency of DATA =>> Values of parameters TEMP = 300 R = 8.314 gammaP = 0.0072 betaP = 0.00 gammaG = 0.0072 betaG = 0.00 =>> Treat special parameters =>> Calc missing parameters Processing MM GAS Doing 1 MM ELE No values for MM_ELE existing -> Skipping Processing MM INT Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Doing 1 MM BOND Doing 1 MM ANGLE Doing 1 MM DIHED Processing MM ELE Doing 1 MM ELENB Doing 1 MM ELE14 Doing 1 MM ELENB Doing 1 MM ELE14 Doing 1 MM ELENB Doing 1 MM ELE14 Processing MM VDW Doing 1 MM VDWNB Doing 1 MM VDW14 Doing 1 MM VDWNB Doing 1 MM VDW14 Doing 1 MM VDWNB Doing 1 MM VDW14 Processing GB GBTOT Doing 1 GB GBSOL No values for GB_GBSOL existing -> Skipping Processing GB GBELE Doing 1 GB GB Doing 1 MM ELE Doing 1 GB GB Doing 1 MM ELE Doing 1 GB GB Doing 1 MM ELE Processing GB GBSOL Doing 1 GB GB Doing 1 GB GBSUR Doing 1 GB GB Doing 1 GB GBSUR Doing 1 GB GB Doing 1 GB GBSUR Processing PB PBSOL Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Doing 1 PB PBCAL Doing 1 PB PBSUR Doing 1 PB PBDIS Processing PB PBELE Doing 1 PB PBCAL Doing 1 MM ELE Doing 1 PB PBCAL Doing 1 MM ELE Doing 1 PB PBCAL Doing 1 MM ELE Processing PB PBTOT Doing 1 PB PBSOL Doing 1 MM GAS No values for MM_GAS existing -> Skipping Processing MM GAS Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Doing 1 MM ELE Doing 1 MM VDW Doing 1 MM INT Processing GB GBTOT Doing 1 GB GBSOL Doing 1 MM GAS Doing 1 GB GBSOL Doing 1 MM GAS Doing 1 GB GBSOL Doing 1 MM GAS Processing PB PBTOT Doing 1 PB PBSOL Doing 1 MM GAS Doing 1 PB PBSOL Doing 1 MM GAS Doing 1 PB PBSOL Doing 1 MM GAS =>> Calc delta from raw data