water/dimer/water.md

#ifndef _WATER_MD_
#define _WATER_MD_

molecule{
  name = "Cl";
  nAtoms = 1;
  atom[0]{
    type = "Cl";
    position(0.0, 0.0, 0.0);
  }
}

molecule{
  name = "SSD_E";
  nAtoms = 1;
  atom[0]{
    type = "SSD_E";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD_RF";
  nAtoms = 1;
  atom[0]{
    type = "SSD_RF";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD";
  nAtoms = 1;
  atom[0]{
    type = "SSD";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "SSD1";
  nAtoms = 1;
  atom[0]{
    type = "SSD1";
    position( 0.0, 0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 );
  }
}

molecule{
  name = "TIP3P";
  nAtoms = 3;
  atom[0]{
    type = "O_TIP3P";
    position( 0.0, 0.0, -0.06556 );
  }
  atom[1]{
    type = "H_TIP3P";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP3P";
    position( 0.0, -0.75695, 0.52032 );
  }

  nRigidBodies = 1;
  rigidBody[0]{ 
    nMembers = 3;
    members(0, 1, 2);
  }

  nCutoffGroups = 1;
  cutoffGroup[0]{
    nMembers = 3;
    members(0, 1, 2);
  }
}

molecule{
  name = "TIP4P";
  nAtoms = 4;
  atom[0]{
    type = "O_TIP4P";
    position( 0.0, 0.0, -0.06556 );
  }
  atom[1]{
    type = "H_TIP4P";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP4P";
    position( 0.0, -0.75695, 0.52032 );
  }
  atom[3]{
    type = "EP_TIP4P";
    position( 0.0, 0.0, 0.08444 );
  }
  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 4;
    members(0, 1, 2, 3);
  }

  nCutoffGroups = 1;
  cutoffGroup[0]{
    nMembers = 4;
    members(0, 1, 2, 3);
  }
}

molecule{
  name = "TIP5P";
  nAtoms = 5;
  atom[0]{
    type = "O_TIP5P";
    position( 0.0, 0.0, -0.06556 );
  }
  atom[1]{
    type = "H_TIP5P";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP5P";
    position( 0.0, -0.75695, 0.52032 );
  }
  atom[3]{
    type = "EP_TIP5P";
    position( 0.57154, 0.0, -0.46971 );
  }
  atom[4]{
    type = "EP_TIP5P";
    position( -0.57154, 0.0, -0.46971 );
  }
  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 5;
    members(0, 1, 2, 3, 4);
  }

  nCutoffGroups = 1;
  cutoffGroup[0]{
    nMembers = 5;
    members(0, 1, 2, 3, 4);
  }
}

molecule{
  name = "SPCE";
  nAtoms = 3;
  atom[0]{
    type = "O_SPCE";
    position( 0.0, 0.0, -0.06461 );
  }
  atom[1]{
    type = "H_SPCE";
    position( 0.0, 0.81649, 0.51275 );
  }
  atom[2]{
    type = "H_SPCE";
    position( 0.0, -0.81649, 0.51275 );
  }
  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 3;
    members(0, 1, 2);
  }

  nCutoffGroups = 1;
  cutoffGroup[0]{
    nMembers = 3;
    members(0, 1, 2);
  }
}

molecule{
  name = "SPC";
  nAtoms = 3;
  atom[0]{
    type = "O_SPC";
    position( 0.0, 0.0, -0.06461 );
  }
  atom[1]{
    type = "H_SPC";
    position( 0.0, 0.81649, 0.51275 );
  }
  atom[2]{
    type = "H_SPC";
    position( 0.0, -0.81649, 0.51275 );
  }
  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 3;
    members(0, 1, 2);
  }

  nCutoffGroups = 1;
  cutoffGroup[0]{
    nMembers = 3;
    members(0, 1, 2);
  }
}

molecule{
  name = "DPD";
  nAtoms = 1;
  atom[0]{
    type = "DPD";
    position(0.0, 0.0, 0.0);
  }
}

#endif
Revision:	2084
Committed:	Tue Mar 8 21:05:31 2005 UTC (19 years, 4 months ago) by gezelter
File size:	3243 byte(s)
Log Message:	making some cool test cases
#	Content
1	#ifndef _WATER_MD_
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 = "SSD_E";
15	nAtoms = 1;
16	atom[0]{
17	type = "SSD_E";
18	position( 0.0, 0.0, 0.0 );
19	orientation( 0.0, 0.0, 0.0 );
20	}
21	}
22
23	molecule{
24	name = "SSD_RF";
25	nAtoms = 1;
26	atom[0]{
27	type = "SSD_RF";
28	position( 0.0, 0.0, 0.0 );
29	orientation( 0.0, 0.0, 0.0 );
30	}
31	}
32
33	molecule{
34	name = "SSD";
35	nAtoms = 1;
36	atom[0]{
37	type = "SSD";
38	position( 0.0, 0.0, 0.0 );
39	orientation( 0.0, 0.0, 0.0 );
40	}
41	}
42
43	molecule{
44	name = "SSD1";
45	nAtoms = 1;
46	atom[0]{
47	type = "SSD1";
48	position( 0.0, 0.0, 0.0 );
49	orientation( 0.0, 0.0, 0.0 );
50	}
51	}
52
53	molecule{
54	name = "TIP3P";
55	nAtoms = 3;
56	atom[0]{
57	type = "O_TIP3P";
58	position( 0.0, 0.0, -0.06556 );
59	}
60	atom[1]{
61	type = "H_TIP3P";
62	position( 0.0, 0.75695, 0.52032 );
63	}
64	atom[2]{
65	type = "H_TIP3P";
66	position( 0.0, -0.75695, 0.52032 );
67	}
68
69	nRigidBodies = 1;
70	rigidBody[0]{
71	nMembers = 3;
72	members(0, 1, 2);
73	}
74
75	nCutoffGroups = 1;
76	cutoffGroup[0]{
77	nMembers = 3;
78	members(0, 1, 2);
79	}
80	}
81
82	molecule{
83	name = "TIP4P";
84	nAtoms = 4;
85	atom[0]{
86	type = "O_TIP4P";
87	position( 0.0, 0.0, -0.06556 );
88	}
89	atom[1]{
90	type = "H_TIP4P";
91	position( 0.0, 0.75695, 0.52032 );
92	}
93	atom[2]{
94	type = "H_TIP4P";
95	position( 0.0, -0.75695, 0.52032 );
96	}
97	atom[3]{
98	type = "EP_TIP4P";
99	position( 0.0, 0.0, 0.08444 );
100	}
101	nRigidBodies = 1;
102	rigidBody[0]{
103	nMembers = 4;
104	members(0, 1, 2, 3);
105	}
106
107	nCutoffGroups = 1;
108	cutoffGroup[0]{
109	nMembers = 4;
110	members(0, 1, 2, 3);
111	}
112	}
113
114	molecule{
115	name = "TIP5P";
116	nAtoms = 5;
117	atom[0]{
118	type = "O_TIP5P";
119	position( 0.0, 0.0, -0.06556 );
120	}
121	atom[1]{
122	type = "H_TIP5P";
123	position( 0.0, 0.75695, 0.52032 );
124	}
125	atom[2]{
126	type = "H_TIP5P";
127	position( 0.0, -0.75695, 0.52032 );
128	}
129	atom[3]{
130	type = "EP_TIP5P";
131	position( 0.57154, 0.0, -0.46971 );
132	}
133	atom[4]{
134	type = "EP_TIP5P";
135	position( -0.57154, 0.0, -0.46971 );
136	}
137	nRigidBodies = 1;
138	rigidBody[0]{
139	nMembers = 5;
140	members(0, 1, 2, 3, 4);
141	}
142
143	nCutoffGroups = 1;
144	cutoffGroup[0]{
145	nMembers = 5;
146	members(0, 1, 2, 3, 4);
147	}
148	}
149
150	molecule{
151	name = "SPCE";
152	nAtoms = 3;
153	atom[0]{
154	type = "O_SPCE";
155	position( 0.0, 0.0, -0.06461 );
156	}
157	atom[1]{
158	type = "H_SPCE";
159	position( 0.0, 0.81649, 0.51275 );
160	}
161	atom[2]{
162	type = "H_SPCE";
163	position( 0.0, -0.81649, 0.51275 );
164	}
165	nRigidBodies = 1;
166	rigidBody[0]{
167	nMembers = 3;
168	members(0, 1, 2);
169	}
170
171	nCutoffGroups = 1;
172	cutoffGroup[0]{
173	nMembers = 3;
174	members(0, 1, 2);
175	}
176	}
177
178	molecule{
179	name = "SPC";
180	nAtoms = 3;
181	atom[0]{
182	type = "O_SPC";
183	position( 0.0, 0.0, -0.06461 );
184	}
185	atom[1]{
186	type = "H_SPC";
187	position( 0.0, 0.81649, 0.51275 );
188	}
189	atom[2]{
190	type = "H_SPC";
191	position( 0.0, -0.81649, 0.51275 );
192	}
193	nRigidBodies = 1;
194	rigidBody[0]{
195	nMembers = 3;
196	members(0, 1, 2);
197	}
198
199	nCutoffGroups = 1;
200	cutoffGroup[0]{
201	nMembers = 3;
202	members(0, 1, 2);
203	}
204	}
205
206	molecule{
207	name = "DPD";
208	nAtoms = 1;
209	atom[0]{
210	type = "DPD";
211	position(0.0, 0.0, 0.0);
212	}
213	}
214
215	#endif