1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195
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%VERSION VERSION_STAMP = V0001.000 DATE = 02/07/19 14:34:51
%FLAG CTITLE
%FORMAT(20a4)
%FLAG POINTERS
%FORMAT(10I8)
6 2 6 0 2 0 0 0 0 0
8 2 0 0 0 2 1 0 1 0
0 0 0 0 0 0 0 1 3 0
0
%FLAG FORCE_FIELD_TYPE
%FORMAT(i2,a78)
1 CHARMM:
%FLAG ATOM_NAME
%FORMAT(20a4)
O H1 H2 O H1 H2
%FLAG CHARGE
%COMMENT Atomic charge multiplied by sqrt(332.0716D0) (CCELEC)
%FORMAT(3E24.16)
-1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00
-1.5197841748406251E+01 7.5989208742031256E+00 7.5989208742031256E+00
%FLAG ATOMIC_NUMBER
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8 1 1 8 1 1
%FLAG MASS
%FORMAT(5E16.8)
1.59994000E+01 1.00800000E+00 1.00800000E+00 1.59994000E+01 1.00800000E+00
1.00800000E+00
%FLAG ATOM_TYPE_INDEX
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1 2 2 1 2 2
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
2 1 1 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 2 3
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
H2O H2O
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 4
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
4.50000000E+02 0.00000000E+00
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
9.57200000E-01 1.51390000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
5.50000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(3E25.17)
1.82421813418447321E+00
%FLAG CHARMM_UREY_BRADLEY_COUNT
%COMMENT V(ub) = K_ub(r_ik - R_ub)**2
%COMMENT Number of Urey Bradley terms and types
%FORMAT(2I8)
0 0
%FLAG CHARMM_UREY_BRADLEY
%COMMENT List of the two atoms and its parameter index
%COMMENT in each UB term: i,k,index
%FORMAT(10I8)
%FLAG CHARMM_UREY_BRADLEY_FORCE_CONSTANT
%COMMENT K_ub: kcal/mol/A**2
%FORMAT(5E16.8)
%FLAG CHARMM_UREY_BRADLEY_EQUIL_VALUE
%COMMENT r_ub: A
%FORMAT(5E16.8)
%FLAG DIHEDRAL_FORCE_CONSTANT
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%FLAG DIHEDRAL_PERIODICITY
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%FLAG DIHEDRAL_PHASE
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%FLAG SCEE_SCALE_FACTOR
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%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
%FLAG CHARMM_NUM_IMPROPERS
%COMMENT Number of terms contributing to the
%COMMENT quadratic four atom improper energy term:
%COMMENT V(improper) = K_psi(psi - psi_0)**2
%FORMAT(10I8)
0
%FLAG CHARMM_IMPROPERS
%COMMENT List of the four atoms in each improper term
%COMMENT i,j,k,l,index i,j,k,l,index
%COMMENT where index is into the following two lists:
%COMMENT CHARMM_IMPROPER_{FORCE_CONSTANT,IMPROPER_PHASE}
%FORMAT(10I8)
%FLAG CHARMM_NUM_IMPR_TYPES
%COMMENT Number of unique parameters contributing to the
%COMMENT quadratic four atom improper energy term
%FORMAT(1I8)
0
%FLAG CHARMM_IMPROPER_FORCE_CONSTANT
%COMMENT K_psi: kcal/mole/rad**2
%FORMAT(5E16.8)
%FLAG CHARMM_IMPROPER_PHASE
%COMMENT psi: radians
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%FLAG SOLTY
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%FLAG LENNARD_JONES_ACOEF
%FORMAT(3E24.16)
5.8192336738086038E+05 3.2790389276050450E+02 3.0882604789375229E-06
%FLAG LENNARD_JONES_BCOEF
%FORMAT(3E24.16)
5.9501443403880171E+02 1.0474300837878934E+01 7.5381690623420230E-04
%FLAG LENNARD_JONES_14_ACOEF
%FORMAT(3E24.16)
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%FLAG LENNARD_JONES_14_BCOEF
%FORMAT(3E24.16)
5.9501443403880126E+02 1.0474300837878927E+01 7.5381690623420186E-04
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
0 3 1 0 6 1 3 6 2 9
12 1 9 15 1 12 15 2
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
3 0 6 1 12 9 15 1
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
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%FLAG HBOND_ACOEF
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%FLAG HBOND_BCOEF
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%FLAG HBCUT
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%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
OT HT HT OT HT HT
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
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%FLAG JOIN_ARRAY
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0 0 0 0 0 0
%FLAG IROTAT
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0 0 0 0 0 0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
2 2 3
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
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%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
9.00000000E+01 2.00000000E+01 2.00000000E+01 2.00000000E+01
%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
%FLAG SCREEN
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8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
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%FLAG IPOL
%FORMAT(1I8)
0
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