samples/minimizer/water.md

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

molecule{
  name = "OFAKE";
  nAtoms = 1;
  atom[0]{
    type = "O_TIP3P";
    position( 0.0, 0.0, -0.06556 );
  }
}

molecule{
  name = "HFAKE";
  nAtoms = 1;
  atom[0]{
    type = "H_FAKE";
    position( 0.0, 0.0, -0.06556 );
  }
}


Revision:	1490
Committed:	Fri Sep 24 04:16:43 2004 UTC (21 years, 1 month ago) by gezelter
File size:	2907 byte(s)
Log Message:	Import of OOPSE v. 2.0
#	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
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