=>> Init data Presuming executables of amber suite to be in /usr/local/amber10/exe =>> Reading input parameters Found PREFIX => 2obd Found PATH => ../snapshot/ Found COMPLEX => 1 Found RECEPTOR => 1 Found LIGAND => 1 Found COMPT => ../com.prmtop Found RECPT => ../rec.prmtop Found LIGPT => ../lig.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 PROC => 2 Found REFE => 0 Found INDI => 1.0 Found EXDI => 80.0 Found SCALE => 2.0 Found LINIT => 1000 Found PRBRAD => 1.4 Found ISTRNG => 0.0 Found RADIOPT => 0 Found NPOPT => 1 Found CAVITY_SURFTEN => 0.0072 Found CAVITY_OFFSET => 0.00 Found SURFTEN => 0.0072 Found SURFOFF => 0.00 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 Checking MM Checking PB Checking GB Checking MS =>> Creating input Sander input PBSA input =>> Calculating energy / entropy contributions Calc contrib for ../snapshot/2obd_com.crd.1 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.51 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.52 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.53 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.54 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.55 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.56 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.57 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.58 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.59 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.60 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.61 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.62 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.63 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.64 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.65 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.66 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.67 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.68 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.69 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.70 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.71 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.72 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.73 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.74 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.75 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.76 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.77 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.78 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.79 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.80 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.81 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.82 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.83 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.84 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.85 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.86 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.87 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.88 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.89 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.90 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.91 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.92 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.93 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.94 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.95 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.96 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.97 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.98 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.99 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_com.crd.100 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.1 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.51 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.52 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.53 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.54 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.55 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.56 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.57 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.58 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.59 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.60 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.61 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.62 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.63 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.64 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.65 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.66 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.67 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.68 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.69 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.70 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.71 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.72 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.73 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.74 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.75 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.76 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.77 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.78 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.79 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.80 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.81 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.82 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.83 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.84 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.85 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.86 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.87 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.88 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.89 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.90 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.91 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.92 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.93 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.94 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.95 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.96 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.97 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.98 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.99 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_rec.crd.100 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.1 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.2 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.3 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.4 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.5 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.6 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.7 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.8 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.9 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.10 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.11 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.12 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.13 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.14 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.15 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.16 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.17 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.18 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.19 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.20 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.21 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.22 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.23 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.24 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.25 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.26 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.27 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.28 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.29 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.30 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.31 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.32 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.33 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.34 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.35 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.36 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.37 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.38 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.39 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.40 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.41 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.42 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.43 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.44 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.45 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.46 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.47 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.48 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.49 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.50 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.51 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.52 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.53 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.54 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.55 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.56 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.57 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.58 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.59 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.60 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.61 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.62 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.63 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.64 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.65 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.66 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.67 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.68 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.69 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.70 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.71 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.72 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.73 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.74 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.75 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.76 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.77 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.78 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.79 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.80 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.81 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.82 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.83 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.84 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.85 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.86 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.87 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.88 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.89 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.90 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.91 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.92 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.93 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.94 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.95 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.96 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.97 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.98 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.99 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS Calc contrib for ../snapshot/2obd_lig.crd.100 Calc MM/GB/SAS Generate PDB Center PDB Calc PBSA Generate PQR Calc MS =>> Doing statistics =>> Reading input =>> Reordering files Final order: 1. 2obd_com.all.out: - 2. 2obd_rec.all.out: - 3. 2obd_lig.all.out: - =>> Reading files Reading 2obd_com.all.out WARNING: Missing PB for PB in 0 -> Taken from -1 WARNING: Missing PBCAV for PB in 0 -> Taken from -1 WARNING: Missing PBDIS for PB in 0 -> Taken from -1 WARNING: Missing SURF for MS in 0 -> Taken from -1 WARNING: Missing PB for PB in 1 -> Taken from 0 WARNING: Missing PBCAV for PB in 1 -> Taken from 0 WARNING: Missing PBDIS for PB in 1 -> Taken from 0 WARNING: Missing SURF for MS in 1 -> Taken from 0 WARNING: Missing PBCAV for PB in 96 -> Taken from 95 WARNING: Missing PBDIS for PB in 96 -> Taken from 95 WARNING: Missing SURF for MS in 96 -> Taken from 95 Reading 2obd_rec.all.out Checking consistency of CALC Checking consistency of DATA Reading 2obd_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