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127 lines
7.7 KiB
127 lines
7.7 KiB
%VERSION VERSION_STAMP = V0001.000 DATE = 06/06/22 20:34:34 |
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%FLAG TITLE |
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%FORMAT(20a4) |
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SLV |
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%FLAG POINTERS |
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%FORMAT(10I8) |
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3 2 2 0 1 0 0 0 0 0 |
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4 1 0 0 0 1 1 0 2 0 |
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0 0 0 0 0 0 0 0 3 0 |
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0 |
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%FLAG ATOM_NAME |
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%FORMAT(20a4) |
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O H H1 |
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%FLAG CHARGE |
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%FORMAT(5E16.8) |
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-6.97914090E+00 3.48045930E+00 3.48045930E+00 |
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%FLAG ATOMIC_NUMBER |
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%FORMAT(10I8) |
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8 1 1 |
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%FLAG MASS |
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%FORMAT(5E16.8) |
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1.60000000E+01 1.00800000E+00 1.00800000E+00 |
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%FLAG ATOM_TYPE_INDEX |
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%FORMAT(10I8) |
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1 2 2 |
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%FLAG NUMBER_EXCLUDED_ATOMS |
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%FORMAT(10I8) |
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2 1 1 |
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%FLAG NONBONDED_PARM_INDEX |
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%FORMAT(10I8) |
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1 2 2 3 |
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%FLAG RESIDUE_LABEL |
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%FORMAT(20a4) |
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SLV |
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%FLAG RESIDUE_POINTER |
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%FORMAT(10I8) |
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1 |
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%FLAG BOND_FORCE_CONSTANT |
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%FORMAT(5E16.8) |
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3.71400000E+02 |
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%FLAG BOND_EQUIL_VALUE |
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%FORMAT(5E16.8) |
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9.73000000E-01 |
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%FLAG ANGLE_FORCE_CONSTANT |
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%FORMAT(5E16.8) |
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4.16000000E+01 |
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%FLAG ANGLE_EQUIL_VALUE |
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%FORMAT(5E16.8) |
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1.85860192E+00 |
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%FLAG DIHEDRAL_FORCE_CONSTANT |
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%FORMAT(5E16.8) |
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|
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%FLAG DIHEDRAL_PERIODICITY |
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%FORMAT(5E16.8) |
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%FLAG DIHEDRAL_PHASE |
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%FORMAT(5E16.8) |
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%FLAG SCEE_SCALE_FACTOR |
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%FORMAT(5E16.8) |
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%FLAG SCNB_SCALE_FACTOR |
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%FORMAT(5E16.8) |
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%FLAG SOLTY |
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%FORMAT(5E16.8) |
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0.00000000E+00 0.00000000E+00 |
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%FLAG LENNARD_JONES_ACOEF |
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%FORMAT(5E16.8) |
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5.81803229E+05 0.00000000E+00 0.00000000E+00 |
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%FLAG LENNARD_JONES_BCOEF |
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%FORMAT(5E16.8) |
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6.99746810E+02 0.00000000E+00 0.00000000E+00 |
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%FLAG BONDS_INC_HYDROGEN |
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%FORMAT(10I8) |
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0 3 1 0 6 1 |
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%FLAG BONDS_WITHOUT_HYDROGEN |
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%FORMAT(10I8) |
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|
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%FLAG ANGLES_INC_HYDROGEN |
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%FORMAT(10I8) |
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3 0 6 1 |
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%FLAG ANGLES_WITHOUT_HYDROGEN |
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%FORMAT(10I8) |
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%FLAG DIHEDRALS_INC_HYDROGEN |
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%FORMAT(10I8) |
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%FLAG DIHEDRALS_WITHOUT_HYDROGEN |
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%FORMAT(10I8) |
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%FLAG EXCLUDED_ATOMS_LIST |
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%FORMAT(10I8) |
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2 3 3 0 |
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%FLAG HBOND_ACOEF |
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%FORMAT(5E16.8) |
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%FLAG HBOND_BCOEF |
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%FORMAT(5E16.8) |
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%FLAG HBCUT |
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%FORMAT(5E16.8) |
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%FLAG AMBER_ATOM_TYPE |
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%FORMAT(20a4) |
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oh ho ho |
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%FLAG TREE_CHAIN_CLASSIFICATION |
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%FORMAT(20a4) |
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BLA BLA BLA |
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%FLAG JOIN_ARRAY |
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%FORMAT(10I8) |
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0 0 0 |
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%FLAG IROTAT |
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%FORMAT(10I8) |
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0 0 0 |
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%FLAG RADIUS_SET |
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%FORMAT(1a80) |
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modified Bondi radii (mbondi) |
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%FLAG RADII |
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%FORMAT(5E16.8) |
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1.50000000E+00 8.00000000E-01 8.00000000E-01 |
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%FLAG SCREEN |
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%FORMAT(5E16.8) |
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8.50000000E-01 8.50000000E-01 8.50000000E-01 |
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%FLAG IPOL |
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%FORMAT(1I8) |
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0
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