103 |
|
} |
104 |
|
|
105 |
|
molecule{ |
106 |
+ |
name = "TIP4P-Ew"; |
107 |
+ |
nAtoms = 4; |
108 |
+ |
atom[0]{ |
109 |
+ |
type = "O_TIP4P-Ew"; |
110 |
+ |
position( 0.0, 0.0, -0.06556 ); |
111 |
+ |
} |
112 |
+ |
atom[1]{ |
113 |
+ |
type = "H_TIP4P-Ew"; |
114 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
115 |
+ |
} |
116 |
+ |
atom[2]{ |
117 |
+ |
type = "H_TIP4P-Ew"; |
118 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
119 |
+ |
} |
120 |
+ |
atom[3]{ |
121 |
+ |
type = "EP_TIP4P-Ew"; |
122 |
+ |
position( 0.0, 0.0, 0.05944 ); |
123 |
+ |
} |
124 |
+ |
nRigidBodies = 1; |
125 |
+ |
rigidBody[0]{ |
126 |
+ |
nMembers = 4; |
127 |
+ |
members(0, 1, 2, 3); |
128 |
+ |
} |
129 |
+ |
|
130 |
+ |
nCutoffGroups = 1; |
131 |
+ |
cutoffGroup[0]{ |
132 |
+ |
nMembers = 4; |
133 |
+ |
members(0, 1, 2, 3); |
134 |
+ |
} |
135 |
+ |
} |
136 |
+ |
|
137 |
+ |
molecule{ |
138 |
|
name = "TIP5P"; |
139 |
|
nAtoms = 5; |
140 |
|
atom[0]{ |