=>> Init data Presuming executables of amber suite to be in /opt/amber10/exe =>> Reading input parameters Found PREFIX => snapshot Found PATH => ../ Found COMPLEX => 1 Found RECEPTOR => 1 Found LIGAND => 1 Found COMPT => ../complex.prmtop Found RECPT => ../protein.prmtop Found LIGPT => ../ligand.prmtop Found GC => 0 Found AS => 0 Found DC => 1 Found MM => 1 Found GB => 1 Found PB => 0 Found MS => 0 Found NM => 0 Found DCTYPE => 2 Found COMREC => 1-330 Found COMLIG => 331-331 Found COMPRI => 1-331 Found RECRES => 1-330 Found RECPRI => 1-330 Found RECMAP => 1-330 Found LIGRES => 1-1 Found LIGPRI => 1-1 Found LIGMAP => 331-331 Found DIELC => 1.0 Found IGB => 5 Found GBSA => 0 Found SALTCON => 0.00 Found EXTDIEL => 80.0 Found INTDIEL => 1.0 Found SURFTEN => 0.0072 Found SURFOFF => 0.00 =>> 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 DC Checking MM 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MM/GB/SAS Calc contrib for ../snapshot_lig.crd.149 Calc MM/GB/SAS Calc contrib for ../snapshot_lig.crd.150 Calc MM/GB/SAS =>> Doing statistics =>> Reading input =>> Reordering files Final order: 1. snapshot_com.all.out: 1 - 331 2. snapshot_rec.all.out: 1 - 330 3. snapshot_lig.all.out: 331 - 331 =>> Reading files Reading snapshot_com.all.out Reading snapshot_rec.all.out Checking consistency of CALC Checking consistency of DATA Reading snapshot_lig.all.out Checking consistency of CALC Checking consistency of DATA =>> Values of parameters TEMP = 300 R = 8.314 gammaG = 0.0072 betaG = 0.00 =>> Treat special parameters =>> Calc missing parameters Processing MM BGAS Doing 1 MM BINT Doing 1 MM BVDW Doing 1 MM BELE Doing 1 MM BINT Doing 1 MM BVDW Doing 1 MM BELE Doing 1 MM BINT Doing 1 MM BVDW Doing 1 MM BELE Processing MM TGAS Doing 1 MM TINT Doing 1 MM TVDW Doing 1 MM TELE Doing 1 MM TINT Doing 1 MM TVDW Doing 1 MM TELE Doing 1 MM TINT Doing 1 MM TVDW Doing 1 MM TELE Processing MM SGAS Doing 1 MM SINT Doing 1 MM SVDW Doing 1 MM SELE Doing 1 MM SINT Doing 1 MM SVDW Doing 1 MM SELE Doing 1 MM SINT Doing 1 MM SVDW Doing 1 MM SELE Processing GB TGBSOL Doing 1 GB TGB Doing 1 GB TGBSUR Doing 1 GB TGB Doing 1 GB TGBSUR Doing 1 GB TGB Doing 1 GB TGBSUR Processing GB TGBTOT Doing 1 GB TGBSOL Doing 1 MM TGAS Doing 1 GB TGBSOL Doing 1 MM TGAS Doing 1 GB TGBSOL Doing 1 MM TGAS Processing GB SGBTOT Doing 1 GB SGBSOL No values for GB_SGBSOL existing -> Skipping Processing GB BGBTOT Doing 1 GB BGBSOL No values for GB_BGBSOL existing -> Skipping Processing GB BGBSOL Doing 1 GB BGB Doing 1 GB BGBSUR Doing 1 GB BGB Doing 1 GB BGBSUR Doing 1 GB BGB Doing 1 GB BGBSUR Processing GB TGBELE Doing 1 GB TGB Doing 1 MM TELE Doing 1 GB TGB Doing 1 MM TELE Doing 1 GB TGB Doing 1 MM TELE Processing GB SGBELE Doing 1 GB SGB Doing 1 MM SELE Doing 1 GB SGB Doing 1 MM SELE Doing 1 GB SGB Doing 1 MM SELE Processing GB SGBSOL Doing 1 GB SGB Doing 1 GB SGBSUR Doing 1 GB SGB Doing 1 GB SGBSUR Doing 1 GB SGB Doing 1 GB SGBSUR Processing GB BGBELE Doing 1 GB BGB Doing 1 MM BELE Doing 1 GB BGB Doing 1 MM BELE Doing 1 GB BGB Doing 1 MM BELE Processing GB SGBTOT Doing 1 GB SGBSOL Doing 1 MM SGAS Doing 1 GB SGBSOL Doing 1 MM SGAS Doing 1 GB SGBSOL Doing 1 MM SGAS Processing GB BGBTOT Doing 1 GB BGBSOL Doing 1 MM BGAS Doing 1 GB BGBSOL Doing 1 MM BGAS Doing 1 GB BGBSOL Doing 1 MM BGAS =>> Calc delta from raw data =>> Calc average and stddev =>> Print output (decomp) to snapshot_statistics.out