samples/lipid/lipid.mdl

molecule{
  
  name = "simpleLipid_16";
  nAtoms = 17;

  atom[0]{
    type = "HEAD";
    position( 0.0, 1.01479, 0.65901 );
    orientation( 0.0, 0.0, 1.0 );
  }
  atom[1]{
    type = "CH2";
    position( 0.0, -0.8387, -1.292 );
  }
  atom[2]{
    type = "CH2";
    position( 0.0, 0.0, -2.584 );
  }
  atom[3]{
    type = "CH2";
    position( 0.0, -0.8387, -3.876 );
  }
  atom[4]{
    type = "CH2";
    position( 0.0, 0.0, -5.168 );
  }
  atom[5]{
    type = "CH2";
    position( 0.0, -0.8387, -6.46 );
  }
  atom[6]{
    type = "CH2";
    position( 0.0, 0.0, -7.752 );
  }
  atom[7]{
    type = "CH2";
    position( 0.0, -0.8387, -9.044 );
  }
  atom[8]{
    type = "CH2";
    position( 0.0, 0.0, -10.336 );
  }
  atom[9]{
    type = "CH2";
    position( 0.0, -0.8387, -11.628 );
  }
  atom[10]{
    type = "CH2";
    position( 0.0, 0.0, -12.92 );
  }
  atom[11]{
    type = "CH2";
    position( 0.0, -0.8387, -14.212 );
  }
  atom[12]{
    type = "CH2";
    position( 0.0, 0.0, -15.504 );
  }
  atom[13]{
    type = "CH2";
    position( 0.0, -0.8387, -16.796 );
  }
  atom[14]{
    type = "CH2";
    position( 0.0, 0.0, -18.08 );
  }
  atom[15]{
    type = "CH2";
    position( 0.0, -0.8387, -19.38 );
  }
  atom[16]{
    type = "CH3";
    position( 0.0, 0.0, -20.672 );
  }

  nBonds = 16;

  bond[0]{
    members( 0, 1 );
  }
  bond[1]{
    members( 1, 2 );
  }
  bond[2]{
    members( 2, 3 );
  }
  bond[3]{
    members( 3, 4 );
  }
  bond[4]{
    members( 4, 5 );
  }
  bond[5]{
    members( 5, 6 );
  }
  bond[6]{
    members( 6, 7 );
  }
  bond[7]{
    members( 7, 8 );
  }
  bond[8]{
    members( 8, 9 );
  }
  bond[9]{
    members( 9, 10 );
  }
  bond[10]{
    members( 10, 11 );
  }
  bond[11]{
    members( 11, 12 );
  }
  bond[12]{
    members( 12, 13 );
  }
  bond[13]{
    members( 13, 14 );
  }
  bond[14]{
    members( 14, 15 );
  }
  bond[15]{
    members( 15, 16 );
  }

  nBends = 15;

  bend[0]{
    members( 0, 1, 2 );
  }
  bend[1]{
    members( 1, 2, 3 );
  }
  bend[2]{
    members( 2, 3, 4 );
  }
  bend[3]{
    members( 3, 4, 5 );
  }
  bend[4]{
    members( 4, 5, 6 );
  }
  bend[5]{
    members( 5, 6, 7 );
  }
  bend[6]{
    members( 6, 7, 8 );
  }
  bend[7]{
    members( 7, 8, 9 );
  }
  bend[8]{
    members( 8, 9, 10 );
  }
  bend[9]{
    members( 9, 10, 11 );
  }
  bend[10]{
    members( 10, 11, 12 );
  }
  bend[11]{
    members( 11, 12, 13 );
  }
  bend[12]{
    members( 12, 13, 14 );
  }
  bend[13]{
    members( 13, 14, 15 );
  }
  bend[14]{
    members( 14, 15, 16 );
  }

  nTorsions = 14;

  torsion[0]{
    members( 0, 1, 2, 3 );
  }
  torsion[1]{
    members( 1, 2, 3, 4 );
  }
  torsion[2]{
    members( 2, 3, 4, 5 );
  }
  torsion[3]{
    members( 3, 4, 5, 6 );
  }
  torsion[4]{
    members( 4, 5, 6, 7 );
  }
  torsion[5]{
    members( 5, 6, 7, 8 );
  }
  torsion[6]{
    members( 6, 7, 8, 9 );
  }
  torsion[7]{
    members( 7, 8, 9, 10 );
  }
  torsion[8]{
    members( 8, 9, 10, 11 );
  }
  torsion[9]{
    members( 9, 10, 11, 12 );
  }
  torsion[10]{
    members( 10, 11, 12, 13 );
  }
  torsion[11]{
    members( 11, 12, 13, 14 );
  }
  torsion[12]{
    members( 12, 13, 14, 15 );
  }
  torsion[13]{
    members( 13, 14, 15, 16 );
  }
}

Revision:	397
Committed:	Tue Mar 25 01:06:10 2003 UTC (21 years, 3 months ago) by gezelter
File size:	3195 byte(s)
Log Message:	moved tests to samples
#	User	Rev	Content
1	gezelter	397	molecule{
2
3			name = "simpleLipid_16";
4			nAtoms = 17;
5
6			atom[0]{
7			type = "HEAD";
8			position( 0.0, 1.01479, 0.65901 );
9			orientation( 0.0, 0.0, 1.0 );
10			}
11			atom[1]{
12			type = "CH2";
13			position( 0.0, -0.8387, -1.292 );
14			}
15			atom[2]{
16			type = "CH2";
17			position( 0.0, 0.0, -2.584 );
18			}
19			atom[3]{
20			type = "CH2";
21			position( 0.0, -0.8387, -3.876 );
22			}
23			atom[4]{
24			type = "CH2";
25			position( 0.0, 0.0, -5.168 );
26			}
27			atom[5]{
28			type = "CH2";
29			position( 0.0, -0.8387, -6.46 );
30			}
31			atom[6]{
32			type = "CH2";
33			position( 0.0, 0.0, -7.752 );
34			}
35			atom[7]{
36			type = "CH2";
37			position( 0.0, -0.8387, -9.044 );
38			}
39			atom[8]{
40			type = "CH2";
41			position( 0.0, 0.0, -10.336 );
42			}
43			atom[9]{
44			type = "CH2";
45			position( 0.0, -0.8387, -11.628 );
46			}
47			atom[10]{
48			type = "CH2";
49			position( 0.0, 0.0, -12.92 );
50			}
51			atom[11]{
52			type = "CH2";
53			position( 0.0, -0.8387, -14.212 );
54			}
55			atom[12]{
56			type = "CH2";
57			position( 0.0, 0.0, -15.504 );
58			}
59			atom[13]{
60			type = "CH2";
61			position( 0.0, -0.8387, -16.796 );
62			}
63			atom[14]{
64			type = "CH2";
65			position( 0.0, 0.0, -18.08 );
66			}
67			atom[15]{
68			type = "CH2";
69			position( 0.0, -0.8387, -19.38 );
70			}
71			atom[16]{
72			type = "CH3";
73			position( 0.0, 0.0, -20.672 );
74			}
75
76			nBonds = 16;
77
78			bond[0]{
79			members( 0, 1 );
80			}
81			bond[1]{
82			members( 1, 2 );
83			}
84			bond[2]{
85			members( 2, 3 );
86			}
87			bond[3]{
88			members( 3, 4 );
89			}
90			bond[4]{
91			members( 4, 5 );
92			}
93			bond[5]{
94			members( 5, 6 );
95			}
96			bond[6]{
97			members( 6, 7 );
98			}
99			bond[7]{
100			members( 7, 8 );
101			}
102			bond[8]{
103			members( 8, 9 );
104			}
105			bond[9]{
106			members( 9, 10 );
107			}
108			bond[10]{
109			members( 10, 11 );
110			}
111			bond[11]{
112			members( 11, 12 );
113			}
114			bond[12]{
115			members( 12, 13 );
116			}
117			bond[13]{
118			members( 13, 14 );
119			}
120			bond[14]{
121			members( 14, 15 );
122			}
123			bond[15]{
124			members( 15, 16 );
125			}
126
127			nBends = 15;
128
129			bend[0]{
130			members( 0, 1, 2 );
131			}
132			bend[1]{
133			members( 1, 2, 3 );
134			}
135			bend[2]{
136			members( 2, 3, 4 );
137			}
138			bend[3]{
139			members( 3, 4, 5 );
140			}
141			bend[4]{
142			members( 4, 5, 6 );
143			}
144			bend[5]{
145			members( 5, 6, 7 );
146			}
147			bend[6]{
148			members( 6, 7, 8 );
149			}
150			bend[7]{
151			members( 7, 8, 9 );
152			}
153			bend[8]{
154			members( 8, 9, 10 );
155			}
156			bend[9]{
157			members( 9, 10, 11 );
158			}
159			bend[10]{
160			members( 10, 11, 12 );
161			}
162			bend[11]{
163			members( 11, 12, 13 );
164			}
165			bend[12]{
166			members( 12, 13, 14 );
167			}
168			bend[13]{
169			members( 13, 14, 15 );
170			}
171			bend[14]{
172			members( 14, 15, 16 );
173			}
174
175			nTorsions = 14;
176
177			torsion[0]{
178			members( 0, 1, 2, 3 );
179			}
180			torsion[1]{
181			members( 1, 2, 3, 4 );
182			}
183			torsion[2]{
184			members( 2, 3, 4, 5 );
185			}
186			torsion[3]{
187			members( 3, 4, 5, 6 );
188			}
189			torsion[4]{
190			members( 4, 5, 6, 7 );
191			}
192			torsion[5]{
193			members( 5, 6, 7, 8 );
194			}
195			torsion[6]{
196			members( 6, 7, 8, 9 );
197			}
198			torsion[7]{
199			members( 7, 8, 9, 10 );
200			}
201			torsion[8]{
202			members( 8, 9, 10, 11 );
203			}
204			torsion[9]{
205			members( 9, 10, 11, 12 );
206			}
207			torsion[10]{
208			members( 10, 11, 12, 13 );
209			}
210			torsion[11]{
211			members( 11, 12, 13, 14 );
212			}
213			torsion[12]{
214			members( 12, 13, 14, 15 );
215			}
216			torsion[13]{
217			members( 13, 14, 15, 16 );
218			}
219			}
220