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root/OpenMD/branches/development/samples/minimizer/water.md
Revision: 2
Committed: Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter
Original Path: trunk/samples/minimizer/water.md
File size: 2907 byte(s)
Log Message: 
Import of OOPSE v. 2.0

File Contents

# User Rev Content
1 gezelter 2 molecule{
2     name = "SSD_E";
3     nAtoms = 1;
4     atom[0]{
5     type = "SSD_E";
6     position( 0.0, 0.0, 0.0 );
7     orientation( 0.0, 0.0, 0.0 );
8     }
9     }
10    
11     molecule{
12     name = "SSD_RF";
13     nAtoms = 1;
14     atom[0]{
15     type = "SSD_RF";
16     position( 0.0, 0.0, 0.0 );
17     orientation( 0.0, 0.0, 0.0 );
18     }
19     }
20    
21     molecule{
22     name = "SSD";
23     nAtoms = 1;
24     atom[0]{
25     type = "SSD";
26     position( 0.0, 0.0, 0.0 );
27     orientation( 0.0, 0.0, 0.0 );
28     }
29     }
30    
31     molecule{
32     name = "SSD1";
33     nAtoms = 1;
34     atom[0]{
35     type = "SSD1";
36     position( 0.0, 0.0, 0.0 );
37     orientation( 0.0, 0.0, 0.0 );
38     }
39     }
40    
41     molecule{
42     name = "TIP3P";
43     nAtoms = 3;
44     atom[0]{
45     type = "O_TIP3P";
46     position( 0.0, 0.0, -0.06556 );
47     }
48     atom[1]{
49     type = "H_TIP3P";
50     position( 0.0, 0.75695, 0.52032 );
51     }
52     atom[2]{
53     type = "H_TIP3P";
54     position( 0.0, -0.75695, 0.52032 );
55     }
56    
57     nRigidBodies = 1;
58     rigidBody[0]{
59     nMembers = 3;
60     members(0, 1, 2);
61     }
62    
63     nCutoffGroups = 1;
64     cutoffGroup[0]{
65     nMembers = 3;
66     members(0, 1, 2);
67     }
68    
69     }
70    
71     molecule{
72     name = "TIP4P";
73     nAtoms = 4;
74     atom[0]{
75     type = "O_TIP4P";
76     position( 0.0, 0.0, -0.06556 );
77     }
78     atom[1]{
79     type = "H_TIP4P";
80     position( 0.0, 0.75695, 0.52032 );
81     }
82     atom[2]{
83     type = "H_TIP4P";
84     position( 0.0, -0.75695, 0.52032 );
85     }
86     atom[3]{
87     type = "EP_TIP4P";
88     position( 0.0, 0.0, 0.08444 );
89     }
90     nRigidBodies = 1;
91     rigidBody[0]{
92     nMembers = 4;
93     members(0, 1, 2, 3);
94     }
95    
96     nCutoffGroups = 1;
97     cutoffGroup[0]{
98     nMembers = 4;
99     members(0, 1, 2, 3);
100     }
101    
102     }
103    
104     molecule{
105     name = "TIP5P";
106     nAtoms = 5;
107     atom[0]{
108     type = "O_TIP5P";
109     position( 0.0, 0.0, -0.06556 );
110     }
111     atom[1]{
112     type = "H_TIP5P";
113     position( 0.0, 0.75695, 0.52032 );
114     }
115     atom[2]{
116     type = "H_TIP5P";
117     position( 0.0, -0.75695, 0.52032 );
118     }
119     atom[3]{
120     type = "EP_TIP5P";
121     position( 0.57154, 0.0, -0.46971 );
122     }
123     atom[4]{
124     type = "EP_TIP5P";
125     position( -0.57154, 0.0, -0.46971 );
126     }
127     nRigidBodies = 1;
128     rigidBody[0]{
129     nMembers = 5;
130     members(0, 1, 2, 3, 4);
131     }
132    
133     nCutoffGroups = 1;
134     cutoffGroup[0]{
135     nMembers = 5;
136     members(0, 1, 2, 3, 4);
137     }
138    
139     }
140    
141     molecule{
142     name = "SPCE";
143     nAtoms = 3;
144     atom[0]{
145     type = "O_SPCE";
146     position( 0.0, 0.0, -0.06461 );
147     }
148     atom[1]{
149     type = "H_SPCE";
150     position( 0.0, 0.81649, 0.51275 );
151     }
152     atom[2]{
153     type = "H_SPCE";
154     position( 0.0, -0.81649, 0.51275 );
155     }
156     nRigidBodies = 1;
157     rigidBody[0]{
158     nMembers = 3;
159     members(0, 1, 2);
160     }
161    
162     nCutoffGroups = 1;
163     cutoffGroup[0]{
164     nMembers = 3;
165     members(0, 1, 2);
166     }
167    
168     }
169    
170     molecule{
171     name = "DPD";
172     nAtoms = 1;
173     atom[0]{
174     type = "DPD";
175     position(0.0, 0.0, 0.0);
176     }
177     }
178    
179     molecule{
180     name = "OFAKE";
181     nAtoms = 1;
182     atom[0]{
183     type = "O_TIP3P";
184     position( 0.0, 0.0, -0.06556 );
185     }
186     }
187    
188     molecule{
189     name = "HFAKE";
190     nAtoms = 1;
191     atom[0]{
192     type = "H_FAKE";
193     position( 0.0, 0.0, -0.06556 );
194     }
195     }
196    
197