ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/samples/water/tip4p/water.mdl
Revision: 1329
Committed: Thu Jul 15 19:43:43 2004 UTC (19 years, 11 months ago) by chrisfen
File size: 3093 byte(s)
Log Message: 
Expanded the water.mdl file

File Contents

# Content
1 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 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 members(0, 1, 2, 3);
93 }
94
95 nCutoffGroups = 1;
96 cutoffGroup[0]{
97 nMembers = 4;
98 members(0, 1, 2, 3);
99 }
100 }
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 members(0, 1, 2, 3, 4);
129 }
130
131 nCutoffGroups = 1;
132 cutoffGroup[0]{
133 nMembers = 5;
134 members(0, 1, 2, 3, 4);
135 }
136 }
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 members(0, 1, 2);
157 }
158
159 nCutoffGroups = 1;
160 cutoffGroup[0]{
161 nMembers = 3;
162 members(0, 1, 2);
163 }
164 }
165
166 molecule{
167 name = "SPC";
168 nAtoms = 3;
169 atom[0]{
170 type = "O_SPC";
171 position( 0.0, 0.0, -0.06461 );
172 }
173 atom[1]{
174 type = "H_SPC";
175 position( 0.0, 0.81649, 0.51275 );
176 }
177 atom[2]{
178 type = "H_SPC";
179 position( 0.0, -0.81649, 0.51275 );
180 }
181 nRigidBodies = 1;
182 rigidBody[0]{
183 nMembers = 3;
184 members(0, 1, 2);
185 }
186
187 nCutoffGroups = 1;
188 cutoffGroup[0]{
189 nMembers = 3;
190 members(0, 1, 2);
191 }
192 }
193
194 molecule{
195 name = "DPD";
196 nAtoms = 1;
197 atom[0]{
198 type = "DPD";
199 position(0.0, 0.0, 0.0);
200 }
201 }