=>> Init data Presuming executables of amber suite to be in /home/cmche/amber10/exe =>> Reading input parameters Found PREFIX => md35 Found PATH => ./ Found COMPLEX => 1 Found RECEPTOR => 1 Found LIGAND => 1 Found COMPT => ../../prmtop/cpt_wild_complex3.prmtop Found RECPT => ../../prmtop/cpt_wild_receptor3.prmtop Found LIGPT => ../../prmtop/cpt_ligand.prmtop Found GC => 0 Found AS => 0 Found DC => 0 Found MM => 1 Found GB => 1 Found PB => 0 Found MS => 0 Found NM => 0 Found DIELC => 1.0 Found IGB => 2 Found GBSA => 1 Found SALTCON => 0.00 Found EXTDIEL => 80.0 Found INTDIEL => 1.0 Found SURFTEN => 0.0072 Found SURFOFF => 0.00 Found PROBE => 0.0 =>> Checking sanity Checking GENERAL Setting START to default 1 Setting STOP to default 10e10 Setting OFFSET to default 1 Setting VERBOSE to default 0 Implicit SAS calc by sander Checking MM Checking GB =>> Creating input Sander input =>> Calculating energy / entropy contributions Calc contrib for ./md35_com.crd.1 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.2 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.3 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.4 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.5 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.6 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.7 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.8 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.9 Calc MM/GB/SAS Calc contrib for ./md35_com.crd.10 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.1 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.2 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.3 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.4 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.5 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.6 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.7 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.8 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.9 Calc MM/GB/SAS Calc contrib for ./md35_rec.crd.10 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.1 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.2 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.3 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.4 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.5 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.6 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.7 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.8 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.9 Calc MM/GB/SAS Calc contrib for ./md35_lig.crd.10 Calc MM/GB/SAS =>> Doing statistics =>> Reading input =>> Reordering files Final order: 1. md35_com.all.out: - 2. md35_rec.all.out: - 3. md35_lig.all.out: - =>> Reading files Reading md35_com.all.out WARNING: Missing SROT for NM in 0 -> Taken from -1 WARNING: Missing STOT for NM in 0 -> Taken from -1 WARNING: Missing STRA for NM in 0 -> Taken from -1 WARNING: Missing SVIB for NM in 0 -> Taken from -1 WARNING: Missing SROT for NM in 1 -> Taken from 0 WARNING: Missing STOT for NM in 1 -> Taken from 0 WARNING: Missing STRA for NM in 1 -> Taken from 0 WARNING: Missing SVIB for NM in 1 -> Taken from 0 WARNING: Missing SROT for NM in 2 -> Taken from 1 WARNING: Missing STOT for NM in 2 -> Taken from 1 WARNING: Missing STRA for NM in 2 -> Taken from 1 WARNING: Missing SVIB for NM in 2 -> Taken from 1 WARNING: Missing SROT for NM in 3 -> Taken from 2 WARNING: Missing STOT for NM in 3 -> Taken from 2 WARNING: Missing STRA for NM in 3 -> Taken from 2 WARNING: Missing SVIB for NM in 3 -> Taken from 2 WARNING: Missing SROT for NM in 4 -> Taken from 3 WARNING: Missing STOT for NM in 4 -> Taken from 3 WARNING: Missing STRA for NM in 4 -> Taken from 3 WARNING: Missing SVIB for NM in 4 -> Taken from 3 WARNING: Missing SROT for NM in 5 -> Taken from 4 WARNING: Missing STOT for NM in 5 -> Taken from 4 WARNING: Missing STRA for NM in 5 -> Taken from 4 WARNING: Missing SVIB for NM in 5 -> Taken from 4 WARNING: Missing SROT for NM in 6 -> Taken from 5 WARNING: Missing STOT for NM in 6 -> Taken from 5 WARNING: Missing STRA for NM in 6 -> Taken from 5 WARNING: Missing SVIB for NM in 6 -> Taken from 5 WARNING: Missing SROT for NM in 7 -> Taken from 6 WARNING: Missing STOT for NM in 7 -> Taken from 6 WARNING: Missing STRA for NM in 7 -> Taken from 6 WARNING: Missing SVIB for NM in 7 -> Taken from 6 WARNING: Missing SROT for NM in 8 -> Taken from 7 WARNING: Missing STOT for NM in 8 -> Taken from 7 WARNING: Missing STRA for NM in 8 -> Taken from 7 WARNING: Missing SVIB for NM in 8 -> Taken from 7 WARNING: Missing SROT for NM in 9 -> Taken from 8 WARNING: Missing STOT for NM in 9 -> Taken from 8 WARNING: Missing STRA for NM in 9 -> Taken from 8 WARNING: Missing SVIB for NM in 9 -> Taken from 8 WARNING: Missing SROT for NM in 10 -> Taken from 9 WARNING: Missing STOT for NM in 10 -> Taken from 9 WARNING: Missing STRA for NM in 10 -> Taken from 9 WARNING: Missing SVIB for NM in 10 -> Taken from 9 Reading md35_rec.all.out Checking consistency of CALC