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|
%VERSION VERSION_STAMP = V0001.000 DATE = 04/27/20 16:53:46
%FLAG TITLE
%FORMAT(20a4)
O2mol
%FLAG POINTERS
%FORMAT(10I8)
2 1 0 1 0 0 0 0 0 0
2 1 1 0 0 1 0 0 1 0
0 0 0 0 0 0 0 0 2 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
O1 O2
%FLAG CHARGE
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
8 8
%FLAG MASS
%FORMAT(5E16.8)
1.60000000E+01 1.60000000E+01
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 1
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
mol
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
3.84300000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.43000000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
3.79876399E+05
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
5.64885984E+02
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
0 3 1
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
o o
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.50000000E+00 1.50000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
8.50000000E-01 8.50000000E-01
%FLAG IPOL
%FORMAT(1I8)
0
|
