ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/samples/minimizer/water.md
(Generate patch)

Comparing trunk/OOPSE-4/samples/minimizer/water.md (file contents):
Revision 1490 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
Revision 2489 by tim, Tue Dec 6 16:49:59 2005 UTC

# Line 1 | Line 1
1   molecule{
2    name = "SSD_E";
3 <  nAtoms = 1;
3 >  
4    atom[0]{
5      type = "SSD_E";
6      position( 0.0, 0.0, 0.0 );
# Line 10 | Line 10 | molecule{
10  
11   molecule{
12    name = "SSD_RF";
13 <  nAtoms = 1;
13 >  
14    atom[0]{
15      type = "SSD_RF";
16      position( 0.0, 0.0, 0.0 );
# Line 20 | Line 20 | molecule{
20  
21   molecule{
22    name = "SSD";
23 <  nAtoms = 1;
23 >  
24    atom[0]{
25      type = "SSD";
26      position( 0.0, 0.0, 0.0 );
# Line 30 | Line 30 | molecule{
30  
31   molecule{
32    name = "SSD1";
33 <  nAtoms = 1;
33 >  
34    atom[0]{
35      type = "SSD1";
36      position( 0.0, 0.0, 0.0 );
# Line 40 | Line 40 | molecule{
40  
41   molecule{
42    name = "TIP3P";
43 <  nAtoms = 3;
43 >  
44    atom[0]{
45      type = "O_TIP3P";
46      position( 0.0, 0.0, -0.06556 );
# Line 54 | Line 54 | molecule{
54      position( 0.0, -0.75695, 0.52032 );
55    }
56  
57 <  nRigidBodies = 1;
57 >  
58    rigidBody[0]{
59 <    nMembers = 3;
59 >    
60      members(0, 1, 2);
61    }
62  
63 <  nCutoffGroups = 1;
64 <  cutoffGroup[0]{
65 <    nMembers = 3;
63 >  
64 >  cutoffGroup{
65 >    
66      members(0, 1, 2);
67    }
68  
# Line 70 | Line 70 | molecule{
70  
71   molecule{
72    name = "TIP4P";
73 <  nAtoms = 4;
73 >  
74    atom[0]{
75      type = "O_TIP4P";
76      position( 0.0, 0.0, -0.06556 );
# Line 87 | Line 87 | molecule{
87      type = "EP_TIP4P";
88      position( 0.0, 0.0, 0.08444 );
89    }
90 <  nRigidBodies = 1;
90 >  
91    rigidBody[0]{
92 <    nMembers = 4;
92 >    
93      members(0, 1, 2, 3);
94    }
95  
96 <  nCutoffGroups = 1;
97 <  cutoffGroup[0]{
98 <    nMembers = 4;
96 >  
97 >  cutoffGroup{
98 >    
99      members(0, 1, 2, 3);
100    }
101  
# Line 103 | Line 103 | molecule{
103  
104   molecule{
105    name = "TIP5P";
106 <  nAtoms = 5;
106 >  
107    atom[0]{
108      type = "O_TIP5P";
109      position( 0.0, 0.0, -0.06556 );
# Line 124 | Line 124 | molecule{
124      type = "EP_TIP5P";
125      position( -0.57154, 0.0, -0.46971 );
126    }
127 <  nRigidBodies = 1;
127 >  
128    rigidBody[0]{
129 <    nMembers = 5;
129 >    
130      members(0, 1, 2, 3, 4);
131    }
132  
133 <  nCutoffGroups = 1;
134 <  cutoffGroup[0]{
135 <    nMembers = 5;
133 >  
134 >  cutoffGroup{
135 >    
136      members(0, 1, 2, 3, 4);
137    }
138  
# Line 140 | Line 140 | molecule{
140  
141   molecule{
142    name = "SPCE";
143 <  nAtoms = 3;
143 >  
144    atom[0]{
145      type = "O_SPCE";
146      position( 0.0, 0.0, -0.06461 );
# Line 153 | Line 153 | molecule{
153      type = "H_SPCE";
154      position( 0.0, -0.81649, 0.51275 );
155    }
156 <  nRigidBodies = 1;
156 >  
157    rigidBody[0]{
158 <    nMembers = 3;
158 >    
159      members(0, 1, 2);
160    }
161  
162 <  nCutoffGroups = 1;
163 <  cutoffGroup[0]{
164 <    nMembers = 3;
162 >  
163 >  cutoffGroup{
164 >    
165      members(0, 1, 2);
166    }
167  
# Line 169 | Line 169 | molecule{
169  
170   molecule{
171    name = "DPD";
172 <  nAtoms = 1;
172 >  
173    atom[0]{
174      type = "DPD";
175      position(0.0, 0.0, 0.0);
# Line 178 | Line 178 | molecule{
178  
179   molecule{
180    name = "OFAKE";
181 <  nAtoms = 1;
181 >  
182    atom[0]{
183      type = "O_TIP3P";
184      position( 0.0, 0.0, -0.06556 );
# Line 187 | Line 187 | molecule{
187  
188   molecule{
189    name = "HFAKE";
190 <  nAtoms = 1;
190 >  
191    atom[0]{
192      type = "H_FAKE";
193      position( 0.0, 0.0, -0.06556 );

Diff Legend

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