water/ssde/water.md

#ifndef _WATER_MD_
#define _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 = "TAP";
  nAtoms = 1;
  atom[0]{
    type = "TAP";
    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:	2221
Committed:	Thu May 5 15:06:04 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	3810 byte(s)
Log Message:	Changed SHED to TAP
#	User	Rev	Content
1	gezelter	1490	#ifndef _WATER_MD_
2			#define _WATER_MD_
3
4			molecule{
5			name = "SSD_E";
6			nAtoms = 1;
7			atom[0]{
8			type = "SSD_E";
9			position( 0.0, 0.0, 0.0 );
10			orientation( 0.0, 0.0, 0.0 );
11			}
12			}
13
14			molecule{
15			name = "SSD_RF";
16			nAtoms = 1;
17			atom[0]{
18			type = "SSD_RF";
19			position( 0.0, 0.0, 0.0 );
20			orientation( 0.0, 0.0, 0.0 );
21			}
22			}
23
24			molecule{
25			name = "SSD";
26			nAtoms = 1;
27			atom[0]{
28			type = "SSD";
29			position( 0.0, 0.0, 0.0 );
30			orientation( 0.0, 0.0, 0.0 );
31			}
32			}
33
34			molecule{
35			name = "SSD1";
36			nAtoms = 1;
37			atom[0]{
38			type = "SSD1";
39			position( 0.0, 0.0, 0.0 );
40			orientation( 0.0, 0.0, 0.0 );
41			}
42			}
43
44			molecule{
45	chrisfen	2221	name = "TAP";
46	chrisfen	2220	nAtoms = 1;
47			atom[0]{
48	chrisfen	2221	type = "TAP";
49	chrisfen	2220	position( 0.0, 0.0, 0.0 );
50			orientation( 0.0, 0.0, 0.0 );
51			}
52			}
53
54			molecule{
55	gezelter	1490	name = "TIP3P";
56			nAtoms = 3;
57			atom[0]{
58			type = "O_TIP3P";
59			position( 0.0, 0.0, -0.06556 );
60			}
61			atom[1]{
62			type = "H_TIP3P";
63			position( 0.0, 0.75695, 0.52032 );
64			}
65			atom[2]{
66			type = "H_TIP3P";
67			position( 0.0, -0.75695, 0.52032 );
68			}
69
70			nRigidBodies = 1;
71			rigidBody[0]{
72			nMembers = 3;
73			members(0, 1, 2);
74			}
75
76			nCutoffGroups = 1;
77			cutoffGroup[0]{
78			nMembers = 3;
79			members(0, 1, 2);
80			}
81			}
82
83			molecule{
84			name = "TIP4P";
85			nAtoms = 4;
86			atom[0]{
87			type = "O_TIP4P";
88			position( 0.0, 0.0, -0.06556 );
89			}
90			atom[1]{
91			type = "H_TIP4P";
92			position( 0.0, 0.75695, 0.52032 );
93			}
94			atom[2]{
95			type = "H_TIP4P";
96			position( 0.0, -0.75695, 0.52032 );
97			}
98			atom[3]{
99			type = "EP_TIP4P";
100			position( 0.0, 0.0, 0.08444 );
101			}
102			nRigidBodies = 1;
103			rigidBody[0]{
104			nMembers = 4;
105			members(0, 1, 2, 3);
106			}
107
108			nCutoffGroups = 1;
109			cutoffGroup[0]{
110			nMembers = 4;
111			members(0, 1, 2, 3);
112			}
113			}
114
115			molecule{
116	chrisfen	2216	name = "TIP4P-Ew";
117			nAtoms = 4;
118			atom[0]{
119			type = "O_TIP4P-Ew";
120			position( 0.0, 0.0, -0.06556 );
121			}
122			atom[1]{
123			type = "H_TIP4P-Ew";
124			position( 0.0, 0.75695, 0.52032 );
125			}
126			atom[2]{
127			type = "H_TIP4P-Ew";
128			position( 0.0, -0.75695, 0.52032 );
129			}
130			atom[3]{
131			type = "EP_TIP4P-Ew";
132			position( 0.0, 0.0, 0.05944 );
133			}
134			nRigidBodies = 1;
135			rigidBody[0]{
136			nMembers = 4;
137			members(0, 1, 2, 3);
138			}
139
140			nCutoffGroups = 1;
141			cutoffGroup[0]{
142			nMembers = 4;
143			members(0, 1, 2, 3);
144			}
145			}
146
147			molecule{
148	gezelter	1490	name = "TIP5P";
149			nAtoms = 5;
150			atom[0]{
151			type = "O_TIP5P";
152			position( 0.0, 0.0, -0.06556 );
153			}
154			atom[1]{
155			type = "H_TIP5P";
156			position( 0.0, 0.75695, 0.52032 );
157			}
158			atom[2]{
159			type = "H_TIP5P";
160			position( 0.0, -0.75695, 0.52032 );
161			}
162			atom[3]{
163			type = "EP_TIP5P";
164			position( 0.57154, 0.0, -0.46971 );
165			}
166			atom[4]{
167			type = "EP_TIP5P";
168			position( -0.57154, 0.0, -0.46971 );
169			}
170			nRigidBodies = 1;
171			rigidBody[0]{
172			nMembers = 5;
173			members(0, 1, 2, 3, 4);
174			}
175
176			nCutoffGroups = 1;
177			cutoffGroup[0]{
178			nMembers = 5;
179			members(0, 1, 2, 3, 4);
180			}
181			}
182
183			molecule{
184			name = "SPCE";
185			nAtoms = 3;
186			atom[0]{
187			type = "O_SPCE";
188			position( 0.0, 0.0, -0.06461 );
189			}
190			atom[1]{
191			type = "H_SPCE";
192			position( 0.0, 0.81649, 0.51275 );
193			}
194			atom[2]{
195			type = "H_SPCE";
196			position( 0.0, -0.81649, 0.51275 );
197			}
198			nRigidBodies = 1;
199			rigidBody[0]{
200			nMembers = 3;
201			members(0, 1, 2);
202			}
203
204			nCutoffGroups = 1;
205			cutoffGroup[0]{
206			nMembers = 3;
207			members(0, 1, 2);
208			}
209			}
210
211			molecule{
212			name = "SPC";
213			nAtoms = 3;
214			atom[0]{
215			type = "O_SPC";
216			position( 0.0, 0.0, -0.06461 );
217			}
218			atom[1]{
219			type = "H_SPC";
220			position( 0.0, 0.81649, 0.51275 );
221			}
222			atom[2]{
223			type = "H_SPC";
224			position( 0.0, -0.81649, 0.51275 );
225			}
226			nRigidBodies = 1;
227			rigidBody[0]{
228			nMembers = 3;
229			members(0, 1, 2);
230			}
231
232			nCutoffGroups = 1;
233			cutoffGroup[0]{
234			nMembers = 3;
235			members(0, 1, 2);
236			}
237			}
238
239			molecule{
240			name = "DPD";
241			nAtoms = 1;
242			atom[0]{
243			type = "DPD";
244			position(0.0, 0.0, 0.0);
245			}
246			}
247
248			#endif