water/tip4p/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 = "Na+";
  nAtoms = 1;
  atom[0]{
    type = "Na+";
    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 = "TIP4P-Ew";
  nAtoms = 4;
  atom[0]{
    type = "O_TIP4P-Ew";
    position( 0.0, 0.0, -0.06556 );
  }
  atom[1]{
    type = "H_TIP4P-Ew";
    position( 0.0, 0.75695, 0.52032 );
  }
  atom[2]{
    type = "H_TIP4P-Ew";
    position( 0.0, -0.75695, 0.52032 );
  }
  atom[3]{
    type = "EP_TIP4P-Ew";
    position( 0.0, 0.0, 0.05944 );
  }
  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:	2349
Committed:	Thu Oct 6 18:44:32 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	3879 byte(s)
Log Message:	fixing up the samples
#	User	Rev	Content
1	gezelter	1490	#ifndef _WATER_MD_
2			#define _WATER_MD_
3
4			molecule{
5	chrisfen	2349	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 = "Na+";
15			nAtoms = 1;
16			atom[0]{
17			type = "Na+";
18			position(0.0, 0.0, 0.0);
19			}
20			}
21
22			molecule{
23	gezelter	1490	name = "SSD_E";
24			nAtoms = 1;
25			atom[0]{
26			type = "SSD_E";
27			position( 0.0, 0.0, 0.0 );
28			orientation( 0.0, 0.0, 0.0 );
29			}
30			}
31
32			molecule{
33			name = "SSD_RF";
34			nAtoms = 1;
35			atom[0]{
36			type = "SSD_RF";
37			position( 0.0, 0.0, 0.0 );
38			orientation( 0.0, 0.0, 0.0 );
39			}
40			}
41
42			molecule{
43			name = "SSD";
44			nAtoms = 1;
45			atom[0]{
46			type = "SSD";
47			position( 0.0, 0.0, 0.0 );
48			orientation( 0.0, 0.0, 0.0 );
49			}
50			}
51
52			molecule{
53			name = "SSD1";
54			nAtoms = 1;
55			atom[0]{
56			type = "SSD1";
57			position( 0.0, 0.0, 0.0 );
58			orientation( 0.0, 0.0, 0.0 );
59			}
60			}
61
62			molecule{
63			name = "TIP3P";
64			nAtoms = 3;
65			atom[0]{
66			type = "O_TIP3P";
67			position( 0.0, 0.0, -0.06556 );
68			}
69			atom[1]{
70			type = "H_TIP3P";
71			position( 0.0, 0.75695, 0.52032 );
72			}
73			atom[2]{
74			type = "H_TIP3P";
75			position( 0.0, -0.75695, 0.52032 );
76			}
77
78			nRigidBodies = 1;
79			rigidBody[0]{
80			nMembers = 3;
81			members(0, 1, 2);
82			}
83
84			nCutoffGroups = 1;
85			cutoffGroup[0]{
86			nMembers = 3;
87			members(0, 1, 2);
88			}
89			}
90
91			molecule{
92			name = "TIP4P";
93			nAtoms = 4;
94			atom[0]{
95			type = "O_TIP4P";
96			position( 0.0, 0.0, -0.06556 );
97			}
98			atom[1]{
99			type = "H_TIP4P";
100			position( 0.0, 0.75695, 0.52032 );
101			}
102			atom[2]{
103			type = "H_TIP4P";
104			position( 0.0, -0.75695, 0.52032 );
105			}
106			atom[3]{
107			type = "EP_TIP4P";
108			position( 0.0, 0.0, 0.08444 );
109			}
110			nRigidBodies = 1;
111			rigidBody[0]{
112			nMembers = 4;
113			members(0, 1, 2, 3);
114			}
115
116			nCutoffGroups = 1;
117			cutoffGroup[0]{
118			nMembers = 4;
119			members(0, 1, 2, 3);
120			}
121			}
122
123			molecule{
124	chrisfen	2216	name = "TIP4P-Ew";
125			nAtoms = 4;
126			atom[0]{
127			type = "O_TIP4P-Ew";
128			position( 0.0, 0.0, -0.06556 );
129			}
130			atom[1]{
131			type = "H_TIP4P-Ew";
132			position( 0.0, 0.75695, 0.52032 );
133			}
134			atom[2]{
135			type = "H_TIP4P-Ew";
136			position( 0.0, -0.75695, 0.52032 );
137			}
138			atom[3]{
139			type = "EP_TIP4P-Ew";
140			position( 0.0, 0.0, 0.05944 );
141			}
142			nRigidBodies = 1;
143			rigidBody[0]{
144			nMembers = 4;
145			members(0, 1, 2, 3);
146			}
147
148			nCutoffGroups = 1;
149			cutoffGroup[0]{
150			nMembers = 4;
151			members(0, 1, 2, 3);
152			}
153			}
154
155			molecule{
156	gezelter	1490	name = "TIP5P";
157			nAtoms = 5;
158			atom[0]{
159			type = "O_TIP5P";
160			position( 0.0, 0.0, -0.06556 );
161			}
162			atom[1]{
163			type = "H_TIP5P";
164			position( 0.0, 0.75695, 0.52032 );
165			}
166			atom[2]{
167			type = "H_TIP5P";
168			position( 0.0, -0.75695, 0.52032 );
169			}
170			atom[3]{
171			type = "EP_TIP5P";
172			position( 0.57154, 0.0, -0.46971 );
173			}
174			atom[4]{
175			type = "EP_TIP5P";
176			position( -0.57154, 0.0, -0.46971 );
177			}
178			nRigidBodies = 1;
179			rigidBody[0]{
180			nMembers = 5;
181			members(0, 1, 2, 3, 4);
182			}
183
184			nCutoffGroups = 1;
185			cutoffGroup[0]{
186			nMembers = 5;
187			members(0, 1, 2, 3, 4);
188			}
189			}
190
191			molecule{
192			name = "SPCE";
193			nAtoms = 3;
194			atom[0]{
195			type = "O_SPCE";
196			position( 0.0, 0.0, -0.06461 );
197			}
198			atom[1]{
199			type = "H_SPCE";
200			position( 0.0, 0.81649, 0.51275 );
201			}
202			atom[2]{
203			type = "H_SPCE";
204			position( 0.0, -0.81649, 0.51275 );
205			}
206			nRigidBodies = 1;
207			rigidBody[0]{
208			nMembers = 3;
209			members(0, 1, 2);
210			}
211
212			nCutoffGroups = 1;
213			cutoffGroup[0]{
214			nMembers = 3;
215			members(0, 1, 2);
216			}
217			}
218
219			molecule{
220			name = "SPC";
221			nAtoms = 3;
222			atom[0]{
223			type = "O_SPC";
224			position( 0.0, 0.0, -0.06461 );
225			}
226			atom[1]{
227			type = "H_SPC";
228			position( 0.0, 0.81649, 0.51275 );
229			}
230			atom[2]{
231			type = "H_SPC";
232			position( 0.0, -0.81649, 0.51275 );
233			}
234			nRigidBodies = 1;
235			rigidBody[0]{
236			nMembers = 3;
237			members(0, 1, 2);
238			}
239
240			nCutoffGroups = 1;
241			cutoffGroup[0]{
242			nMembers = 3;
243			members(0, 1, 2);
244			}
245			}
246
247			molecule{
248			name = "DPD";
249			nAtoms = 1;
250			atom[0]{
251			type = "DPD";
252			position(0.0, 0.0, 0.0);
253			}
254			}
255
256			#endif