------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | Run on 12/13/2014 at 09:12:32 | Executable path: /home/cbme/amber14/bin/sander | Working directory: /home/cbme/Desktop/DNA-AIE-firstmolecule/sept18_sdna_firstmolecule/MDS/test-ssdna-cta/removewater/mmpbsa | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: _MMPBSA_pb.mdin | MDOUT: _MMPBSA_receptor_pb.mdout.0 |INPCRD: _MMPBSA_dummyreceptor.inpcrd | PARM: firstmolecule.prmtop |RESTRT: _MMPBSA_restrt.0 | REFC: refc | MDVEL: mdvel | MDFRC: mdfrc | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: _MMPBSA_receptor.mdcrd.0 Here is the input file: File generated by MMPBSA.py &cntrl nsnb=99999, dec_verbose=0, ipb=2, ntb=0, cut=999.0, imin=5, igb=10, inp=2, / &pb istrng=100.0, maxitn=1000, fillratio=4.0, radiopt=0, npbverb=1, accept=0.000001, / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 06/11/03 Time = 12:02:08 NATOM = 1500 NTYPES = 1 NBONH = 0 MBONA = 2195 NTHETH = 0 MTHETA = 4282 NPHIH = 0 MPHIA = 8379 NHPARM = 0 NPARM = 0 NNB = 12769 NRES = 1500 NBONA = 2195 NTHETA = 4282 NPHIA = 8379 NUMBND = 1 NUMANG = 1 NPTRA = 1 NATYP = 1 NPHB = 0 IFBOX = 1 NMXRS = 1 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are modified Bondi radii (mbondi) | Force field information read from topology file: | CHARMM 27 *>>>>>> Combined CHARMM All-Hydrogen Topology File for <<<<< | |CHARMM: CHARMM force field in use. |CHARMM: Overriding default value of chngmask. |CHARMM: Setting chngmask = 0. | Memory Use Allocated | Real 134129 | Hollerith 6002 | Integer 133542 | Max Pairs 1 | nblistReal 0 | nblist Int 0 | Total 1592 kbytes | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- REMARKS VMD-generated NAMD/X-Plor PSF structure file General flags: imin = 5, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 0, igb = 10, nsnb = 99999 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 999.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 1, ncyc = 10, ntmin = 1 dx0 = 0.01000, drms = 0.00010 ======== Implicit Solvent Initialization ======== Max Nonbonded Pairs: 364500 1125000 PB Bomb in pb_init(): Requested charges to be read in, but found none PB Bomb in pb_init(): No PB calculation done no. of atoms processed in PB initialization: 1500 NUM RESI NAME TYPE CHARGE ATM CRG/H GRP CRG PB RADI NP RADI 1 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 2 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 3 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 4 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 5 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 6 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 7 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 8 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 9 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 10 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 11 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 12 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 13 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 14 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 15 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 16 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 17 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 18 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 19 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 20 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 21 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 22 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 23 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 24 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 25 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 26 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 27 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 28 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 29 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 30 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 31 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 32 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 33 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 34 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 35 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 36 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 37 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 38 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 39 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 40 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 41 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 42 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 43 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 44 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 45 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 46 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 47 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 48 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 49 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 50 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 51 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 52 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 53 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 54 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 55 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 56 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 57 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 58 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 59 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 60 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 61 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 62 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 63 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 64 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 65 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 66 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 67 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 68 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 69 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 70 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 71 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 72 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 73 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 74 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 75 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 76 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 77 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 78 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 79 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 80 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 81 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 82 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 83 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 84 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 85 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 86 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 87 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 88 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 89 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 90 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 91 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 92 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 93 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 94 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 95 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 96 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 97 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 98 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 99 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 100 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 101 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 102 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 103 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 104 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 105 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 106 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 107 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 108 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 109 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 110 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 111 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 112 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 113 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 114 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 115 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 116 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 117 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 118 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 119 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 120 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 121 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 122 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 123 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 124 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 125 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 126 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 127 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 128 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 129 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 130 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 131 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 132 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 133 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 134 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 135 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 136 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 137 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 138 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 139 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 140 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 141 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 142 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 143 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 144 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 145 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 146 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 147 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 148 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 149 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 150 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 151 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 152 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 153 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 154 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 155 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 156 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 157 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 158 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 159 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 160 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 161 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 162 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 163 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 164 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 165 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 166 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 167 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 168 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 169 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 170 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 171 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 172 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 173 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 174 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 175 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 176 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 177 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 178 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 179 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 180 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 181 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 182 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 183 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 184 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 185 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 186 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 187 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 188 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 189 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 190 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 191 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 192 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 193 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 194 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 195 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 196 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 197 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 198 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 199 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 200 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 201 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 202 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 203 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 204 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 205 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 206 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 207 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 208 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 209 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 210 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 211 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 212 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 213 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 214 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 215 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 216 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 217 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 218 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 219 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 220 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 221 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 222 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 223 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 224 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 225 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 226 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 227 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 228 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 229 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 230 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 231 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 232 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 233 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 234 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 235 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 236 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 237 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 238 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 239 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 240 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 241 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 242 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 243 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 244 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 245 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 246 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 247 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 248 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 249 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 250 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 251 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 252 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 253 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 254 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 255 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 256 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 257 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 258 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 259 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 260 GRA C CA 0.000000 0.000000 0.000000 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0.000000 1.700000 1.992400 1489 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1490 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1491 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1492 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1493 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1494 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1495 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1496 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1497 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1498 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1499 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 1500 GRA C CA 0.000000 0.000000 0.000000 1.700000 1.992400 total system charges (+/-) for PB 0.0000 0.0000 0.0000 cavity_surften = 0.0378 cavity_offset = -0.5692 SAS Surface: surface dots generated: 366 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- Cpptraj Generated Restart begin time read from input coords = 1.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- POST-PROCESSING OF TRAJECTORY ENERGIES Cpptraj Generated trajectory minimizing coord set # 1 NB-update: atom-based nb list 67120 ======== Setting up Grid Parameters ======== Using bounding box for grid setup Bounding Box at level: 2 Bounding Box Center: 16.500 31.500 11.500 Xmin, Xmax, Xmax-Xmin: -15.435 48.468 63.903 Ymin, Ymax, Ymax-Ymin: -1.698 64.491 66.189 Zmin, Zmax, Zmax-Zmin: 9.397 13.426 4.029 beginning box center at level 2 16.500 31.500 11.500 Grid dimension at level 2 149 153 29 Grid origin corrected at level 2 -21.000 -7.000 4.000 Bounding Box at level: 1 Bounding Box Center: 16.500 31.500 11.500 Xmin, Xmax, Xmax-Xmin: -15.435 48.468 63.903 Ymin, Ymax, Ymax-Ymin: -1.698 64.491 66.189 Zmin, Zmax, Zmax-Zmin: 9.397 13.426 4.029 beginning box center at level 1 16.500 31.500 11.500 Grid dimension at level 1 65 67 5 Grid origin corrected at level 1 -115.500 -104.500 -0.500 ------- VMD goodie -------- #First Level Geometric Box draw materials off draw color green draw line " -115.500 -104.500 -0.500" " 144.500 -104.500 -0.500" draw line " -115.500 -104.500 -0.500" " -115.500 163.500 -0.500" draw line " -115.500 -104.500 -0.500" " -115.500 -104.500 19.500" draw line " 144.500 -104.500 -0.500" " 144.500 163.500 -0.500" draw line " 144.500 -104.500 -0.500" " 144.500 -104.500 19.500" draw line " -115.500 163.500 -0.500" " 144.500 163.500 -0.500" draw line " -115.500 163.500 -0.500" " -115.500 163.500 19.500" draw line " -115.500 -104.500 19.500" " 144.500 -104.500 19.500" draw line " -115.500 -104.500 19.500" " -115.500 163.500 19.500" draw line " 144.500 163.500 19.500" " 144.500 163.500 -0.500" draw line " 144.500 163.500 19.500" " -115.500 163.500 19.500" draw line " 144.500 163.500 19.500" " 144.500 -104.500 19.500" #2nd Level Geometric Box draw color blue draw line " -21.000 -7.000 4.000" " 54.000 -7.000 4.000" draw line " -21.000 -7.000 4.000" " -21.000 70.000 4.000" draw line " -21.000 -7.000 4.000" " -21.000 -7.000 19.000" draw line " 54.000 -7.000 4.000" " 54.000 70.000 4.000" draw line " 54.000 -7.000 4.000" " 54.000 -7.000 19.000" draw line " -21.000 70.000 4.000" " 54.000 70.000 4.000" draw line " -21.000 70.000 4.000" " -21.000 70.000 19.000" draw line " -21.000 -7.000 19.000" " 54.000 -7.000 19.000" draw line " -21.000 -7.000 19.000" " -21.000 70.000 19.000" draw line " 54.000 70.000 19.000" " 54.000 70.000 4.000" draw line " 54.000 70.000 19.000" " -21.000 70.000 19.000" draw line " 54.000 70.000 19.000" " 54.000 -7.000 19.000" --- End VMD goodie -------- ======== Setting up Solvent Accessibility Data ======== Setting up working radii Number of SA srf points exposed 30834 SAV: Bounding Box Center: 16.500 31.500 11.500 SAV: Xmin, Xmax, Xmax-Xmin: -16.835 49.868 66.703 SAV: Ymin, Ymax, Ymax-Ymin: -3.098 65.891 68.989 SAV: Zmin, Zmax, Zmax-Zmin: 7.997 14.826 6.829 SAV: Grid dimension 147 153 29 SAV: Grid origin -20.500 -7.000 4.000 Atomic solvent accessible surface area: 1 29.3658227397685 2 35.9648840296041 3 23.4266675789164 4 5.2792490318685 5 26.0662920948506 6 5.9391551608520 7 5.9391551608520 8 5.6092020963603 9 25.0764329013753 10 5.9391551608520 11 5.9391551608520 12 5.9391551608520 13 24.0865737079000 14 4.6193429028849 15 5.9391551608520 16 5.6092020963603 17 24.0865737079000 18 5.2792490318685 19 4.6193429028849 20 4.9492959673767 21 24.7464798368835 22 4.9492959673767 23 4.2893898383931 24 5.9391551608520 25 24.4165267723917 26 4.9492959673767 27 5.2792490318685 28 4.9492959673767 29 24.4165267723917 30 4.9492959673767 31 5.9391551608520 32 5.9391551608520 33 24.7464798368835 34 5.2792490318685 35 4.2893898383931 36 4.2893898383931 37 25.0764329013753 38 5.2792490318685 39 4.6193429028849 40 5.9391551608520 41 24.4165267723917 42 4.6193429028849 43 5.2792490318685 44 4.2893898383931 45 25.7363390303589 46 4.6193429028849 47 4.9492959673767 48 3.6294837094096 49 25.4063859658671 50 5.9391551608520 51 5.2792490318685 52 4.6193429028849 53 23.4266675789164 54 4.2893898383931 55 5.6092020963603 56 4.6193429028849 57 25.7363390303589 58 5.2792490318685 59 4.9492959673767 60 5.9391551608520 61 25.4063859658671 62 5.9391551608520 63 4.6193429028849 64 4.6193429028849 65 25.7363390303589 66 5.9391551608520 67 5.9391551608520 68 5.9391551608520 69 24.7464798368835 70 4.2893898383931 71 4.9492959673767 72 4.6193429028849 73 25.0764329013753 74 5.2792490318685 75 5.9391551608520 76 5.6092020963603 77 25.4063859658671 78 5.6092020963603 79 5.9391551608520 80 5.9391551608520 81 23.7566206434082 82 5.9391551608520 83 5.6092020963603 84 5.6092020963603 85 23.7566206434082 86 5.9391551608520 87 5.6092020963603 88 5.9391551608520 89 26.0662920948506 90 5.2792490318685 91 5.9391551608520 92 5.9391551608520 93 25.7363390303589 94 5.6092020963603 95 5.9391551608520 96 4.9492959673767 97 56.4219740280944 98 4.6193429028849 99 4.9492959673767 100 24.4165267723917 101 4.6193429028849 102 24.4165267723917 103 21.7769022564575 104 5.9391551608520 105 5.6092020963603 106 5.2792490318685 107 4.6193429028849 108 4.2893898383931 109 5.9391551608520 110 5.9391551608520 111 4.9492959673767 112 5.2792490318685 113 5.9391551608520 114 5.9391551608520 115 5.2792490318685 116 5.2792490318685 117 5.9391551608520 118 5.6092020963603 119 5.2792490318685 120 5.2792490318685 121 5.9391551608520 122 5.2792490318685 123 5.2792490318685 124 5.6092020963603 125 4.2893898383931 126 4.6193429028849 127 5.6092020963603 128 5.6092020963603 129 5.2792490318685 130 5.9391551608520 131 5.6092020963603 132 5.2792490318685 133 5.2792490318685 134 5.2792490318685 135 4.2893898383931 136 3.9594367739014 137 5.9391551608520 138 5.2792490318685 139 5.9391551608520 140 5.2792490318685 141 4.9492959673767 142 5.9391551608520 143 5.9391551608520 144 5.9391551608520 145 4.6193429028849 146 4.9492959673767 147 5.2792490318685 148 5.6092020963603 149 4.2893898383931 150 4.9492959673767 151 5.2792490318685 152 4.9492959673767 153 5.6092020963603 154 5.9391551608520 155 4.9492959673767 156 4.9492959673767 157 5.2792490318685 158 5.9391551608520 159 5.6092020963603 160 4.9492959673767 161 5.9391551608520 162 5.2792490318685 163 5.6092020963603 164 5.2792490318685 165 5.9391551608520 166 5.9391551608520 167 5.9391551608520 168 5.9391551608520 169 4.9492959673767 170 5.9391551608520 171 5.9391551608520 172 5.9391551608520 173 5.6092020963603 174 5.9391551608520 175 5.9391551608520 176 5.9391551608520 177 4.9492959673767 178 4.9492959673767 179 4.6193429028849 180 3.9594367739014 181 4.6193429028849 182 5.9391551608520 183 4.9492959673767 184 5.2792490318685 185 5.6092020963603 186 4.6193429028849 187 5.9391551608520 188 5.9391551608520 189 5.2792490318685 190 5.2792490318685 191 5.2792490318685 192 4.9492959673767 193 4.9492959673767 194 5.2792490318685 195 5.2792490318685 196 5.6092020963603 197 21.1169961274739 198 5.2792490318685 199 5.9391551608520 200 22.1068553209493 201 5.9391551608520 202 24.0865737079000 203 22.1068553209493 204 5.9391551608520 205 5.6092020963603 206 5.9391551608520 207 5.9391551608520 208 5.9391551608520 209 4.6193429028849 210 5.6092020963603 211 5.9391551608520 212 5.9391551608520 213 5.2792490318685 214 4.2893898383931 215 5.2792490318685 216 5.9391551608520 217 5.9391551608520 218 5.2792490318685 219 5.2792490318685 220 5.9391551608520 221 5.6092020963603 222 5.6092020963603 223 5.9391551608520 224 5.2792490318685 225 5.6092020963603 226 5.9391551608520 227 4.9492959673767 228 5.2792490318685 229 5.9391551608520 230 5.9391551608520 231 5.9391551608520 232 5.6092020963603 233 5.2792490318685 234 5.9391551608520 235 5.6092020963603 236 5.9391551608520 237 4.2893898383931 238 5.9391551608520 239 5.9391551608520 240 5.9391551608520 241 5.6092020963603 242 4.6193429028849 243 5.9391551608520 244 5.9391551608520 245 4.2893898383931 246 4.6193429028849 247 5.6092020963603 248 4.9492959673767 249 5.9391551608520 250 5.2792490318685 251 4.9492959673767 252 5.9391551608520 253 5.2792490318685 254 5.9391551608520 255 5.9391551608520 256 5.9391551608520 257 4.2893898383931 258 5.6092020963603 259 5.6092020963603 260 5.9391551608520 261 3.9594367739014 262 3.2995306449178 263 4.6193429028849 264 5.9391551608520 265 5.2792490318685 266 5.2792490318685 267 5.9391551608520 268 5.2792490318685 269 5.2792490318685 270 5.2792490318685 271 5.2792490318685 272 5.2792490318685 273 5.9391551608520 274 5.2792490318685 275 4.9492959673767 276 4.2893898383931 277 4.6193429028849 278 5.6092020963603 279 4.6193429028849 280 5.9391551608520 281 5.9391551608520 282 5.6092020963603 283 5.6092020963603 284 5.2792490318685 285 5.6092020963603 286 5.2792490318685 287 5.2792490318685 288 3.9594367739014 289 5.2792490318685 290 4.9492959673767 291 4.6193429028849 292 5.2792490318685 293 5.2792490318685 294 5.9391551608520 295 4.6193429028849 296 4.6193429028849 297 24.0865737079000 298 4.9492959673767 299 5.2792490318685 300 22.1068553209493 301 5.6092020963603 302 25.0764329013753 303 21.7769022564575 304 5.9391551608520 305 4.6193429028849 306 4.2893898383931 307 5.9391551608520 308 5.6092020963603 309 5.9391551608520 310 5.9391551608520 311 5.6092020963603 312 5.6092020963603 313 5.9391551608520 314 5.9391551608520 315 5.9391551608520 316 5.2792490318685 317 5.2792490318685 318 5.9391551608520 319 5.2792490318685 320 5.2792490318685 321 5.2792490318685 322 5.2792490318685 323 5.2792490318685 324 5.9391551608520 325 5.9391551608520 326 5.9391551608520 327 5.9391551608520 328 5.9391551608520 329 5.9391551608520 330 5.2792490318685 331 5.2792490318685 332 5.9391551608520 333 5.2792490318685 334 5.9391551608520 335 5.6092020963603 336 5.6092020963603 337 5.2792490318685 338 4.9492959673767 339 4.9492959673767 340 4.9492959673767 341 5.9391551608520 342 5.9391551608520 343 5.9391551608520 344 5.9391551608520 345 5.2792490318685 346 5.2792490318685 347 5.9391551608520 348 4.6193429028849 349 5.9391551608520 350 5.9391551608520 351 5.9391551608520 352 5.9391551608520 353 5.6092020963603 354 5.2792490318685 355 5.2792490318685 356 5.9391551608520 357 5.9391551608520 358 5.6092020963603 359 5.9391551608520 360 5.9391551608520 361 5.6092020963603 362 5.6092020963603 363 5.6092020963603 364 4.6193429028849 365 4.6193429028849 366 5.2792490318685 367 4.9492959673767 368 5.9391551608520 369 5.9391551608520 370 4.9492959673767 371 5.6092020963603 372 4.6193429028849 373 5.2792490318685 374 5.9391551608520 375 5.9391551608520 376 5.2792490318685 377 5.9391551608520 378 5.2792490318685 379 5.2792490318685 380 5.9391551608520 381 4.9492959673767 382 5.9391551608520 383 5.9391551608520 384 5.9391551608520 385 4.6193429028849 386 4.9492959673767 387 5.9391551608520 388 5.6092020963603 389 5.2792490318685 390 5.2792490318685 391 4.9492959673767 392 4.6193429028849 393 5.2792490318685 394 5.2792490318685 395 3.9594367739014 396 5.2792490318685 397 22.1068553209493 398 4.2893898383931 399 4.9492959673767 400 23.0967145144246 401 4.9492959673767 402 23.4266675789164 403 24.4165267723917 404 4.2893898383931 405 5.9391551608520 406 5.2792490318685 407 5.2792490318685 408 5.9391551608520 409 5.6092020963603 410 5.9391551608520 411 5.9391551608520 412 4.9492959673767 413 5.2792490318685 414 5.6092020963603 415 5.6092020963603 416 4.9492959673767 417 5.9391551608520 418 5.6092020963603 419 5.2792490318685 420 5.2792490318685 421 5.9391551608520 422 5.9391551608520 423 5.9391551608520 424 5.9391551608520 425 5.9391551608520 426 5.9391551608520 427 5.9391551608520 428 5.9391551608520 429 5.9391551608520 430 5.9391551608520 431 5.2792490318685 432 4.2893898383931 433 5.9391551608520 434 5.9391551608520 435 5.9391551608520 436 5.9391551608520 437 4.9492959673767 438 5.9391551608520 439 5.9391551608520 440 5.2792490318685 441 4.6193429028849 442 4.6193429028849 443 5.2792490318685 444 5.2792490318685 445 4.6193429028849 446 5.2792490318685 447 5.9391551608520 448 5.9391551608520 449 5.9391551608520 450 4.9492959673767 451 4.9492959673767 452 5.6092020963603 453 5.9391551608520 454 5.9391551608520 455 5.6092020963603 456 5.2792490318685 457 5.9391551608520 458 5.2792490318685 459 4.9492959673767 460 5.2792490318685 461 5.6092020963603 462 4.9492959673767 463 4.6193429028849 464 5.9391551608520 465 5.9391551608520 466 4.9492959673767 467 4.9492959673767 468 5.9391551608520 469 4.6193429028849 470 5.9391551608520 471 5.9391551608520 472 5.9391551608520 473 5.2792490318685 474 5.2792490318685 475 5.9391551608520 476 5.6092020963603 477 5.2792490318685 478 4.9492959673767 479 5.2792490318685 480 5.9391551608520 481 5.6092020963603 482 5.6092020963603 483 5.9391551608520 484 5.9391551608520 485 4.6193429028849 486 3.9594367739014 487 5.2792490318685 488 5.2792490318685 489 4.6193429028849 490 4.9492959673767 491 4.6193429028849 492 4.6193429028849 493 5.2792490318685 494 5.2792490318685 495 5.2792490318685 496 5.9391551608520 497 23.0967145144246 498 5.9391551608520 499 4.6193429028849 500 20.4570899984904 501 4.2893898383931 502 23.7566206434082 503 21.4469491919657 504 3.6294837094096 505 5.9391551608520 506 5.9391551608520 507 5.9391551608520 508 5.9391551608520 509 3.9594367739014 510 4.6193429028849 511 5.9391551608520 512 5.9391551608520 513 5.2792490318685 514 5.9391551608520 515 5.9391551608520 516 5.9391551608520 517 5.6092020963603 518 5.2792490318685 519 5.9391551608520 520 5.2792490318685 521 5.2792490318685 522 5.2792490318685 523 4.6193429028849 524 3.9594367739014 525 5.6092020963603 526 4.6193429028849 527 4.6193429028849 528 5.6092020963603 529 4.2893898383931 530 4.6193429028849 531 4.2893898383931 532 5.9391551608520 533 4.2893898383931 534 4.9492959673767 535 5.9391551608520 536 5.9391551608520 537 5.2792490318685 538 4.6193429028849 539 5.2792490318685 540 4.2893898383931 541 5.9391551608520 542 5.9391551608520 543 4.6193429028849 544 5.9391551608520 545 5.9391551608520 546 5.9391551608520 547 4.9492959673767 548 4.9492959673767 549 5.9391551608520 550 5.9391551608520 551 5.2792490318685 552 4.9492959673767 553 5.2792490318685 554 5.9391551608520 555 4.6193429028849 556 3.9594367739014 557 5.6092020963603 558 5.6092020963603 559 4.2893898383931 560 5.2792490318685 561 5.2792490318685 562 4.9492959673767 563 5.9391551608520 564 5.9391551608520 565 5.2792490318685 566 5.9391551608520 567 5.2792490318685 568 5.2792490318685 569 4.6193429028849 570 4.2893898383931 571 5.6092020963603 572 5.6092020963603 573 5.6092020963603 574 5.6092020963603 575 5.6092020963603 576 5.9391551608520 577 5.6092020963603 578 5.6092020963603 579 5.9391551608520 580 5.2792490318685 581 5.9391551608520 582 4.9492959673767 583 4.6193429028849 584 5.2792490318685 585 5.9391551608520 586 5.6092020963603 587 5.6092020963603 588 5.2792490318685 589 5.6092020963603 590 5.6092020963603 591 5.6092020963603 592 4.9492959673767 593 5.9391551608520 594 4.6193429028849 595 4.2893898383931 596 5.6092020963603 597 22.4368083854411 598 5.9391551608520 599 5.9391551608520 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4.6193429028849 1422 4.2893898383931 1423 5.2792490318685 1424 25.0764329013753 1425 5.9391551608520 1426 5.9391551608520 1427 4.2893898383931 1428 23.7566206434082 1429 4.6193429028849 1430 3.6294837094096 1431 4.2893898383931 1432 25.0764329013753 1433 5.2792490318685 1434 4.2893898383931 1435 4.2893898383931 1436 25.0764329013753 1437 5.9391551608520 1438 3.9594367739014 1439 4.6193429028849 1440 25.0764329013753 1441 5.9391551608520 1442 5.9391551608520 1443 5.9391551608520 1444 24.4165267723917 1445 4.6193429028849 1446 5.9391551608520 1447 5.2792490318685 1448 24.7464798368835 1449 4.2893898383931 1450 4.6193429028849 1451 5.6092020963603 1452 25.4063859658671 1453 5.2792490318685 1454 5.2792490318685 1455 5.2792490318685 1456 24.0865737079000 1457 5.2792490318685 1458 4.9492959673767 1459 4.9492959673767 1460 25.0764329013753 1461 5.2792490318685 1462 5.2792490318685 1463 5.6092020963603 1464 24.7464798368835 1465 5.6092020963603 1466 5.6092020963603 1467 4.6193429028849 1468 23.4266675789164 1469 4.6193429028849 1470 4.6193429028849 1471 5.9391551608520 1472 24.4165267723917 1473 5.2792490318685 1474 4.6193429028849 1475 4.2893898383931 1476 26.7261982238342 1477 5.6092020963603 1478 5.2792490318685 1479 5.9391551608520 1480 23.7566206434082 1481 5.9391551608520 1482 5.6092020963603 1483 5.2792490318685 1484 25.0764329013753 1485 5.9391551608520 1486 5.6092020963603 1487 4.6193429028849 1488 25.0764329013753 1489 5.9391551608520 1490 5.2792490318685 1491 4.9492959673767 1492 23.7566206434082 1493 5.9391551608520 1494 5.6092020963603 1495 3.6294837094096 1496 24.4165267723917 1497 24.4165267723917 1498 5.9391551608520 1499 5.6092020963603 1500 55.4321148346191 PB Bomb: pb_fdfrc: unknown ipb