2 |
|
#define _WATER_MD_ |
3 |
|
|
4 |
|
molecule{ |
5 |
< |
name = "Cl"; |
5 |
> |
name = "Cl-"; |
6 |
|
nAtoms = 1; |
7 |
|
atom[0]{ |
8 |
< |
type = "Cl"; |
8 |
> |
type = "Cl-"; |
9 |
|
position(0.0, 0.0, 0.0); |
10 |
|
} |
11 |
|
} |
12 |
|
|
13 |
|
molecule{ |
14 |
+ |
name = "Na+"; |
15 |
+ |
nAtoms = 1; |
16 |
+ |
atom[0]{ |
17 |
+ |
type = "Na+"; |
18 |
+ |
position(0.0, 0.0, 0.0); |
19 |
+ |
} |
20 |
+ |
} |
21 |
+ |
|
22 |
+ |
molecule{ |
23 |
|
name = "SSD_E"; |
24 |
|
nAtoms = 1; |
25 |
|
atom[0]{ |
121 |
|
} |
122 |
|
|
123 |
|
molecule{ |
124 |
+ |
name = "TIP4P-Ew"; |
125 |
+ |
nAtoms = 4; |
126 |
+ |
atom[0]{ |
127 |
+ |
type = "O_TIP4P-Ew"; |
128 |
+ |
position( 0.0, 0.0, -0.06556 ); |
129 |
+ |
} |
130 |
+ |
atom[1]{ |
131 |
+ |
type = "H_TIP4P-Ew"; |
132 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
133 |
+ |
} |
134 |
+ |
atom[2]{ |
135 |
+ |
type = "H_TIP4P-Ew"; |
136 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
137 |
+ |
} |
138 |
+ |
atom[3]{ |
139 |
+ |
type = "EP_TIP4P-Ew"; |
140 |
+ |
position( 0.0, 0.0, 0.05944 ); |
141 |
+ |
} |
142 |
+ |
nRigidBodies = 1; |
143 |
+ |
rigidBody[0]{ |
144 |
+ |
nMembers = 4; |
145 |
+ |
members(0, 1, 2, 3); |
146 |
+ |
} |
147 |
+ |
|
148 |
+ |
nCutoffGroups = 1; |
149 |
+ |
cutoffGroup[0]{ |
150 |
+ |
nMembers = 4; |
151 |
+ |
members(0, 1, 2, 3); |
152 |
+ |
} |
153 |
+ |
} |
154 |
+ |
|
155 |
+ |
molecule{ |
156 |
|
name = "TIP5P"; |
157 |
|
nAtoms = 5; |
158 |
|
atom[0]{ |