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Comparing trunk/samples/water/dimer/water.md (file contents):
Revision 642 by chrisfen, Thu Sep 15 00:11:52 2005 UTC vs.
Revision 643 by chrisfen, Tue Oct 4 19:32:58 2005 UTC

# Line 2 | Line 2 | molecule{
2   #define _WATER_MD_
3  
4   molecule{
5 –  name = "Cl-";
6 –  nAtoms = 1;
7 –  atom[0]{
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{
5    name = "SSD_E";
6    nAtoms = 1;
7    atom[0]{
# Line 60 | Line 42 | molecule{
42   }
43  
44   molecule{
63 –  name = "TAP";
64 –  nAtoms = 1;
65 –  atom[0]{
66 –    type = "TAP";
67 –    position( 0.0, 0.0, 0.0 );
68 –    orientation( 0.0, 0.0, 0.0 );
69 –  }
70 – }
71 –
72 – molecule{
45    name = "TIP3P";
46    nAtoms = 3;
47    atom[0]{
# Line 92 | Line 64 | molecule{
64    }
65  
66    nCutoffGroups = 1;
67 <  cutoffGroup[0]{
67 >  cutoffGroup[0]{
68      nMembers = 3;
69      members(0, 1, 2);
70    }
# Line 124 | Line 96 | molecule{
96    }
97  
98    nCutoffGroups = 1;
99 <  cutoffGroup[0]{
99 >  cutoffGroup[0]{
100      nMembers = 4;
101      members(0, 1, 2, 3);
102    }
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]{
# Line 160 | Line 164 | molecule{
164    }
165  
166    nCutoffGroups = 1;
167 <  cutoffGroup[0]{
167 >  cutoffGroup[0]{
168      nMembers = 5;
169      members(0, 1, 2, 3, 4);
170    }
# Line 188 | Line 192 | molecule{
192    }
193  
194    nCutoffGroups = 1;
195 <  cutoffGroup[0]{
195 >  cutoffGroup[0]{
196      nMembers = 3;
197      members(0, 1, 2);
198    }
199 + }
200  
201 + molecule{
202 +  name = "SPC";
203 +  nAtoms = 3;
204 +  atom[0]{
205 +    type = "O_SPC";
206 +    position( 0.0, 0.0, -0.06461 );
207 +  }
208 +  atom[1]{
209 +    type = "H_SPC";
210 +    position( 0.0, 0.81649, 0.51275 );
211 +  }
212 +  atom[2]{
213 +    type = "H_SPC";
214 +    position( 0.0, -0.81649, 0.51275 );
215 +  }
216 +  nRigidBodies = 1;
217 +  rigidBody[0]{
218 +    nMembers = 3;
219 +    members(0, 1, 2);
220 +  }
221 +
222 +  nCutoffGroups = 1;
223 +  cutoffGroup[0]{
224 +    nMembers = 3;
225 +    members(0, 1, 2);
226 +  }
227   }
228  
229   molecule{

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