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root/group/trunk/OOPSE/samples/water/water.mdl
Revision: 1165
Committed: Wed May 12 15:35:29 2004 UTC (20 years, 2 months ago) by gezelter
File size: 2671 byte(s)
Log Message: 
Added the cutoff Groups to the default water.mdl file

File Contents

# User Rev Content
1 gezelter 397 molecule{
2 gezelter 994 name = "SSD_E";
3 gezelter 397 nAtoms = 1;
4     atom[0]{
5 gezelter 994 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 gezelter 397 type = "SSD";
26     position( 0.0, 0.0, 0.0 );
27 gezelter 985 orientation( 0.0, 0.0, 0.0 );
28 gezelter 397 }
29     }
30 gezelter 994
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 gezelter 998 members(0, 1, 2);
61 gezelter 994 }
62 gezelter 1165
63     nCutoffGroups = 1;
64     cutoffGroup[0]{
65     nMembers = 3;
66     members(0, 1, 2);
67     }
68 gezelter 994 }
69    
70     molecule{
71     name = "TIP4P";
72     nAtoms = 4;
73     atom[0]{
74     type = "O_TIP4P";
75     position( 0.0, 0.0, -0.06556 );
76     }
77     atom[1]{
78     type = "H_TIP4P";
79     position( 0.0, 0.75695, 0.52032 );
80     }
81     atom[2]{
82     type = "H_TIP4P";
83     position( 0.0, -0.75695, 0.52032 );
84     }
85     atom[3]{
86     type = "EP_TIP4P";
87     position( 0.0, 0.0, 0.08444 );
88     }
89     nRigidBodies = 1;
90     rigidBody[0]{
91     nMembers = 4;
92 gezelter 998 members(0, 1, 2, 3);
93 gezelter 994 }
94 gezelter 1165
95     nCutoffGroups = 1;
96     cutoffGroup[0]{
97     nMembers = 4;
98     members(0, 1, 2, 3);
99     }
100 gezelter 994 }
101    
102     molecule{
103     name = "TIP5P";
104     nAtoms = 5;
105     atom[0]{
106     type = "O_TIP5P";
107     position( 0.0, 0.0, -0.06556 );
108     }
109     atom[1]{
110     type = "H_TIP5P";
111     position( 0.0, 0.75695, 0.52032 );
112     }
113     atom[2]{
114     type = "H_TIP5P";
115     position( 0.0, -0.75695, 0.52032 );
116     }
117     atom[3]{
118     type = "EP_TIP5P";
119     position( 0.57154, 0.0, -0.46971 );
120     }
121     atom[4]{
122     type = "EP_TIP5P";
123     position( -0.57154, 0.0, -0.46971 );
124     }
125     nRigidBodies = 1;
126     rigidBody[0]{
127     nMembers = 5;
128 gezelter 998 members(0, 1, 2, 3, 4);
129 gezelter 994 }
130 gezelter 1165
131     nCutoffGroups = 1;
132     cutoffGroup[0]{
133     nMembers = 5;
134     members(0, 1, 2, 3, 4);
135     }
136 gezelter 994 }
137    
138     molecule{
139     name = "SPCE";
140     nAtoms = 3;
141     atom[0]{
142     type = "O_SPCE";
143     position( 0.0, 0.0, -0.06461 );
144     }
145     atom[1]{
146     type = "H_SPCE";
147     position( 0.0, 0.81649, 0.51275 );
148     }
149     atom[2]{
150     type = "H_SPCE";
151     position( 0.0, -0.81649, 0.51275 );
152     }
153     nRigidBodies = 1;
154     rigidBody[0]{
155     nMembers = 3;
156 gezelter 998 members(0, 1, 2);
157 gezelter 994 }
158 gezelter 1165
159     nCutoffGroups = 1;
160     cutoffGroup[0]{
161     nMembers = 3;
162     members(0, 1, 2);
163     }
164    
165 gezelter 994 }
166 gezelter 998
167     molecule{
168     name = "DPD";
169     nAtoms = 1;
170     atom[0]{
171     type = "DPD";
172     position(0.0, 0.0, 0.0);
173     }
174     }