ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-3.0/samples/water/ssd/water.md
(Generate patch)

Comparing trunk/OOPSE-3.0/samples/water/ssd/water.md (file contents):
Revision 1490 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 2349 by chrisfen, Thu Oct 6 18:44:32 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{
23    name = "SSD_E";
24    nAtoms = 1;
25    atom[0]{
# Line 64 | Line 82 | molecule{
82    }
83  
84    nCutoffGroups = 1;
85 <  cutoffGroup[0]{
85 >  cutoffGroup[0]{
86      nMembers = 3;
87      members(0, 1, 2);
88    }
# Line 96 | Line 114 | molecule{
114    }
115  
116    nCutoffGroups = 1;
117 <  cutoffGroup[0]{
117 >  cutoffGroup[0]{
118      nMembers = 4;
119      members(0, 1, 2, 3);
120    }
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]{
# Line 132 | Line 182 | molecule{
182    }
183  
184    nCutoffGroups = 1;
185 <  cutoffGroup[0]{
185 >  cutoffGroup[0]{
186      nMembers = 5;
187      members(0, 1, 2, 3, 4);
188    }
# Line 160 | Line 210 | molecule{
210    }
211  
212    nCutoffGroups = 1;
213 <  cutoffGroup[0]{
213 >  cutoffGroup[0]{
214      nMembers = 3;
215      members(0, 1, 2);
216    }
217 + }
218  
219 + molecule{
220 +  name = "SPC";
221 +  nAtoms = 3;
222 +  atom[0]{
223 +    type = "O_SPC";
224 +    position( 0.0, 0.0, -0.06461 );
225 +  }
226 +  atom[1]{
227 +    type = "H_SPC";
228 +    position( 0.0, 0.81649, 0.51275 );
229 +  }
230 +  atom[2]{
231 +    type = "H_SPC";
232 +    position( 0.0, -0.81649, 0.51275 );
233 +  }
234 +  nRigidBodies = 1;
235 +  rigidBody[0]{
236 +    nMembers = 3;
237 +    members(0, 1, 2);
238 +  }
239 +
240 +  nCutoffGroups = 1;
241 +  cutoffGroup[0]{
242 +    nMembers = 3;
243 +    members(0, 1, 2);
244 +  }
245   }
246  
247   molecule{

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines