| 1 |
#ifndef _WATER_MD_ |
| 2 |
#define _WATER_MD_ |
| 3 |
|
| 4 |
molecule{ |
| 5 |
name = "SSD_E"; |
| 6 |
nAtoms = 1; |
| 7 |
atom[0]{ |
| 8 |
type = "SSD_E"; |
| 9 |
position( 0.0, 0.0, 0.0 ); |
| 10 |
orientation( 0.0, 0.0, 0.0 ); |
| 11 |
} |
| 12 |
} |
| 13 |
|
| 14 |
molecule{ |
| 15 |
name = "SSD_RF"; |
| 16 |
nAtoms = 1; |
| 17 |
atom[0]{ |
| 18 |
type = "SSD_RF"; |
| 19 |
position( 0.0, 0.0, 0.0 ); |
| 20 |
orientation( 0.0, 0.0, 0.0 ); |
| 21 |
} |
| 22 |
} |
| 23 |
|
| 24 |
molecule{ |
| 25 |
name = "SSD"; |
| 26 |
nAtoms = 1; |
| 27 |
atom[0]{ |
| 28 |
type = "SSD"; |
| 29 |
position( 0.0, 0.0, 0.0 ); |
| 30 |
orientation( 0.0, 0.0, 0.0 ); |
| 31 |
} |
| 32 |
} |
| 33 |
|
| 34 |
molecule{ |
| 35 |
name = "SSD1"; |
| 36 |
nAtoms = 1; |
| 37 |
atom[0]{ |
| 38 |
type = "SSD1"; |
| 39 |
position( 0.0, 0.0, 0.0 ); |
| 40 |
orientation( 0.0, 0.0, 0.0 ); |
| 41 |
} |
| 42 |
} |
| 43 |
|
| 44 |
molecule{ |
| 45 |
name = "TIP3P"; |
| 46 |
nAtoms = 3; |
| 47 |
atom[0]{ |
| 48 |
type = "O_TIP3P"; |
| 49 |
position( 0.0, 0.0, -0.06556 ); |
| 50 |
} |
| 51 |
atom[1]{ |
| 52 |
type = "H_TIP3P"; |
| 53 |
position( 0.0, 0.75695, 0.52032 ); |
| 54 |
} |
| 55 |
atom[2]{ |
| 56 |
type = "H_TIP3P"; |
| 57 |
position( 0.0, -0.75695, 0.52032 ); |
| 58 |
} |
| 59 |
|
| 60 |
nRigidBodies = 1; |
| 61 |
rigidBody[0]{ |
| 62 |
nMembers = 3; |
| 63 |
members(0, 1, 2); |
| 64 |
} |
| 65 |
|
| 66 |
nCutoffGroups = 1; |
| 67 |
cutoffGroup[0]{ |
| 68 |
nMembers = 3; |
| 69 |
members(0, 1, 2); |
| 70 |
} |
| 71 |
} |
| 72 |
|
| 73 |
molecule{ |
| 74 |
name = "TIP4P"; |
| 75 |
nAtoms = 4; |
| 76 |
atom[0]{ |
| 77 |
type = "O_TIP4P"; |
| 78 |
position( 0.0, 0.0, -0.06556 ); |
| 79 |
} |
| 80 |
atom[1]{ |
| 81 |
type = "H_TIP4P"; |
| 82 |
position( 0.0, 0.75695, 0.52032 ); |
| 83 |
} |
| 84 |
atom[2]{ |
| 85 |
type = "H_TIP4P"; |
| 86 |
position( 0.0, -0.75695, 0.52032 ); |
| 87 |
} |
| 88 |
atom[3]{ |
| 89 |
type = "EP_TIP4P"; |
| 90 |
position( 0.0, 0.0, 0.08444 ); |
| 91 |
} |
| 92 |
nRigidBodies = 1; |
| 93 |
rigidBody[0]{ |
| 94 |
nMembers = 4; |
| 95 |
members(0, 1, 2, 3); |
| 96 |
} |
| 97 |
|
| 98 |
nCutoffGroups = 1; |
| 99 |
cutoffGroup[0]{ |
| 100 |
nMembers = 4; |
| 101 |
members(0, 1, 2, 3); |
| 102 |
} |
| 103 |
} |
| 104 |
|
| 105 |
molecule{ |
| 106 |
name = "TIP5P"; |
| 107 |
nAtoms = 5; |
| 108 |
atom[0]{ |
| 109 |
type = "O_TIP5P"; |
| 110 |
position( 0.0, 0.0, -0.06556 ); |
| 111 |
} |
| 112 |
atom[1]{ |
| 113 |
type = "H_TIP5P"; |
| 114 |
position( 0.0, 0.75695, 0.52032 ); |
| 115 |
} |
| 116 |
atom[2]{ |
| 117 |
type = "H_TIP5P"; |
| 118 |
position( 0.0, -0.75695, 0.52032 ); |
| 119 |
} |
| 120 |
atom[3]{ |
| 121 |
type = "EP_TIP5P"; |
| 122 |
position( 0.57154, 0.0, -0.46971 ); |
| 123 |
} |
| 124 |
atom[4]{ |
| 125 |
type = "EP_TIP5P"; |
| 126 |
position( -0.57154, 0.0, -0.46971 ); |
| 127 |
} |
| 128 |
nRigidBodies = 1; |
| 129 |
rigidBody[0]{ |
| 130 |
nMembers = 5; |
| 131 |
members(0, 1, 2, 3, 4); |
| 132 |
} |
| 133 |
|
| 134 |
nCutoffGroups = 1; |
| 135 |
cutoffGroup[0]{ |
| 136 |
nMembers = 5; |
| 137 |
members(0, 1, 2, 3, 4); |
| 138 |
} |
| 139 |
} |
| 140 |
|
| 141 |
molecule{ |
| 142 |
name = "SPCE"; |
| 143 |
nAtoms = 3; |
| 144 |
atom[0]{ |
| 145 |
type = "O_SPCE"; |
| 146 |
position( 0.0, 0.0, -0.06461 ); |
| 147 |
} |
| 148 |
atom[1]{ |
| 149 |
type = "H_SPCE"; |
| 150 |
position( 0.0, 0.81649, 0.51275 ); |
| 151 |
} |
| 152 |
atom[2]{ |
| 153 |
type = "H_SPCE"; |
| 154 |
position( 0.0, -0.81649, 0.51275 ); |
| 155 |
} |
| 156 |
nRigidBodies = 1; |
| 157 |
rigidBody[0]{ |
| 158 |
nMembers = 3; |
| 159 |
members(0, 1, 2); |
| 160 |
} |
| 161 |
|
| 162 |
nCutoffGroups = 1; |
| 163 |
cutoffGroup[0]{ |
| 164 |
nMembers = 3; |
| 165 |
members(0, 1, 2); |
| 166 |
} |
| 167 |
|
| 168 |
} |
| 169 |
|
| 170 |
molecule{ |
| 171 |
name = "DPD"; |
| 172 |
nAtoms = 1; |
| 173 |
atom[0]{ |
| 174 |
type = "DPD"; |
| 175 |
position(0.0, 0.0, 0.0); |
| 176 |
} |
| 177 |
} |
| 178 |
|
| 179 |
#endif |
