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
#	User	Rev	Content
1	gezelter	1490	#ifndef _WATER_MD_
2			#define _WATER_MD_
3
4			molecule{
5	gezelter	2084	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	gezelter	1490	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