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%VERSION VERSION_STAMP = V0001.000 DATE = 09/11/14 11:22:31
%FLAG TITLE
%FORMAT(20a4)
default_name
%FLAG POINTERS
%FORMAT(10I8)
15 2 15 0 0 0 0 0 0 0
20 5 0 0 0 2 0 0 2 1
0 0 0 0 0 0 0 1 3 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
%FLAG CHARGE
%FORMAT(5E16.8)
-1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00
7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01
7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
8 1 1 8 1 1 8 1 1 8
1 1 8 1 1
%FLAG MASS
%FORMAT(5E16.8)
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 2 1 2 2 1 2 2 1
2 2 1 2 2
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 -1 -1 3
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
WAT WAT WAT WAT WAT
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 4 7 10 13
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.53000000E+02 5.53000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.51360000E+00 9.57200000E-01
%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 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
7.31386724E+05 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
7.36098187E+02 0.00000000E+00 0.00000000E+00
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
3 6 1 0 3 2 0 6 2 12
15 1 9 12 2 9 15 2 21 24
1 18 21 2 18 24 2 30 33 1
27 30 2 27 33 2 39 42 1 36
39 2 36 42 2
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%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 3 3 0 5 6 6 0 8 9
9 0 11 12 12 0 14 15 15 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBCUT
%FORMAT(5E16.8)
0.00000000E+00
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
0 5 1
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
3 3 3 3 3
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
9.00000000E+01 8.36874000E+00 7.68887000E+00 7.42887000E+00
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
%FLAG SCREEN
%FORMAT(5E16.8)
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
%FLAG IPOL
%FORMAT(1I8)
0
|
