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 );
  }
}

molecule{
  
  name = "simpleLipid_16G";
  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 = 16;

  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 );
  }
  bend[15]{
    members( 0, 1 );
    ghostVectorSource = 0;
  }


  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 );
  }
}

molecule{
  
  name = "twoChain_14G";
  nAtoms = 31;

  atom[0]{
    type = "HEAD";
    position( -0.110050, 1.249033, -0.023976 );
    orientation( 0.0, 0.0, 1.0 );
  }
  atom[1]{
    type = "CH2";
    position( 0.784436, -1.064213, -1.211953 );
  }
  atom[2]{
    type = "CH";
    position( 1.109791, -0.911911, -2.709467 );
  }
  atom[3]{
    type = "CH2";
    position( -0.268917, -0.607952, -3.324586 );
  }
  atom[4]{
    type = "CH2";
    position( -0.331805, 0.044474, -4.718138 );
  }
  atom[5]{
    type = "CH2";
    position( -0.103214, -0.867134, -5.938104 );
  }
  atom[6]{
    type = "CH2";
    position( -0.181619, -0.100307, -7.271307 );
  }
  atom[7]{
    type = "CH2";
    position( 0.042505, -0.939979, -8.542653 );
  }
  atom[8]{
    type = "CH2";
    position( -0.051368, -0.117766, -9.841404 );
  }
  atom[9]{
    type = "CH2";
    position( 0.142860, -0.925076, -11.138372 );
  }
  atom[10]{
    type = "CH2";
    position( 0.019593, -0.083625, -12.422259 );
  }
  atom[11]{
    type = "CH2";
    position( 0.180051, -0.885777, -13.727022 );
  }
  atom[12]{
    type = "CH2";
    position( 0.034763, -0.043486, -15.008052 );
  }
  atom[13]{
    type = "CH2";
    position( 0.173235, -0.851987, -16.311414);
  }
  atom[14]{
    type = "CH2";
    position( 0.018726, -0.013912, -17.594129);
  }
  atom[15]{
    type = "CH2";
    position( 0.148780, -0.828559, -18.894528 );
  }
  atom[16]{
    type = "CH3";
    position( -0.005954, 0.007456, -20.178559 );
  }
  atom[17]{
    type = "CH2";
    position( 2.634030, -1.130837, -2.728703);
  }
  atom[18]{
    type = "CH2";
    position( 3.297380, -1.543544, -4.055820 );
  }
  atom[19]{
    type = "CH2";
    position( 3.457273, -0.451637, -5.129958 );
  }
  atom[20]{
    type = "CH2";
    position( 4.094249, -1.019043, -6.412110 );
  }
  atom[21]{
    type = "CH2";
    position( 4.235779, -0.046073, -7.597395 );
  }
  atom[22]{
    type = "CH2";
    position( 4.820154, -0.745979, -8.838458 );
  }
  atom[23]{
    type = "CH2";
    position( 4.932879, 0.124112, -10.104093 );
  }
  atom[24]{
    type = "CH2";
    position( 5.429202, -0.669482, -11.326988 );
  }
  atom[25]{
    type = "CH2";
    position( 5.471807, 0.135950, -12.638881 );
  }
  atom[26]{
    type = "CH2";
    position( 5.843335, -0.710717, -13.870434 );
  }
  atom[27]{
    type = "CH2";
    position( 5.795449, 0.066888, -15.198830 );
  }
  atom[28]{
    type = "CH2";
    position( 6.056385, -0.801301, -16.443724 );
  }
  atom[29]{
    type = "CH2";
    position( 5.952060, -0.029856, -17.772479 );
  }
  atom[30]{
    type = "CH3";
    position( 6.164077, -0.903155, -19.023077 );
  }

  nBonds = 30;

  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 );
  }
  bond[16]{
    members( 2, 17 );
  }
  bond[17]{
    members( 17, 18 );
  }
  bond[18]{
    members( 18, 19 );
  }
  bond[19]{
    members( 19, 20 );
  }
  bond[20]{
    members( 20, 21 );
  }
  bond[21]{
    members( 21, 22 );
  }
  bond[22]{
    members( 22, 23 );
  }
  bond[23]{
    members( 23, 24 );
  }
  bond[24]{
    members( 24, 25 );
  }
  bond[25]{
    members( 25, 26 );
  }
  bond[26]{
    members( 26, 27 );
  }
  bond[27]{
    members( 27, 28 );
  }
  bond[28]{
    members( 28, 29 );
  }
  bond[29]{
    members( 29, 30 );
  }

  nBends = 30;

  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 );
  }
  bend[15]{
    members( 0, 1 );
    ghostVectorSource = 0;
  }
  bend[16]{
    members( 1, 2, 17 );
  }
  bend[17]{
    members( 2, 17, 18 );
  }
  bend[18]{
    members( 17, 18, 19 );
  }
  bend[19]{
    members( 18, 19, 20 );
  }
  bend[20]{
    members( 19, 20, 21 );
  }
  bend[21]{
    members( 20, 21, 22 );
  }
  bend[22]{
    members( 21, 22, 23 );
  }
  bend[23]{
    members( 22, 23, 24 );
  }
  bend[24]{
    members( 23, 24, 25 );
  }
  bend[25]{
    members( 24, 25, 26 );
  }
  bend[26]{
    members( 25, 26, 27 );
  }
  bend[27]{
    members( 26, 27, 28 );
  }
  bend[28]{
    members( 27, 28, 29 );
  }
  bend[29]{
    members( 28, 29, 30 );
  }


  nTorsions = 27;

  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 );
  }
  torsion[14]{
    members( 1, 2, 17, 18 );
  }
  torsion[15]{
    members( 2, 17, 18, 19 );
  }
  torsion[16]{
    members( 17, 18, 19, 20 );
  }
  torsion[17]{
    members( 18, 19, 20, 21 );
  }
  torsion[18]{
    members( 19, 20, 21, 22 );
  }
  torsion[19]{
    members( 20, 21, 22, 23 );
  }
  torsion[20]{
    members( 21, 22, 23, 24 );
  }
  torsion[21]{
    members( 22, 23, 24, 25 );
  }
  torsion[22]{
    members( 23, 24, 25, 26 );
  }
  torsion[23]{
    members( 24, 25, 26, 27 );
  }
  torsion[24]{
    members( 25, 26, 27, 28 );
  }
  torsion[25]{
    members( 26, 27, 28, 29 );
  }
  torsion[26]{
    members( 27, 28, 29, 30 );
  }

}
Revision:	530
Committed:	Fri May 9 19:51:30 2003 UTC (21 years, 2 months ago) by mmeineke
File size:	12864 byte(s)
Log Message:	fixed up the TraPPE_Ex force field. there were some duplicate entries added a two chain lipid to the lipid.mdl in sample
#	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
221	mmeineke	530	molecule{
222
223			name = "simpleLipid_16G";
224			nAtoms = 17;
225
226			atom[0]{
227			type = "HEAD";
228			position( 0.0, 1.01479, 0.65901 );
229			orientation( 0.0, 0.0, 1.0 );
230			}
231			atom[1]{
232			type = "CH2";
233			position( 0.0, -0.8387, -1.292 );
234			}
235			atom[2]{
236			type = "CH2";
237			position( 0.0, 0.0, -2.584 );
238			}
239			atom[3]{
240			type = "CH2";
241			position( 0.0, -0.8387, -3.876 );
242			}
243			atom[4]{
244			type = "CH2";
245			position( 0.0, 0.0, -5.168 );
246			}
247			atom[5]{
248			type = "CH2";
249			position( 0.0, -0.8387, -6.46 );
250			}
251			atom[6]{
252			type = "CH2";
253			position( 0.0, 0.0, -7.752 );
254			}
255			atom[7]{
256			type = "CH2";
257			position( 0.0, -0.8387, -9.044 );
258			}
259			atom[8]{
260			type = "CH2";
261			position( 0.0, 0.0, -10.336 );
262			}
263			atom[9]{
264			type = "CH2";
265			position( 0.0, -0.8387, -11.628 );
266			}
267			atom[10]{
268			type = "CH2";
269			position( 0.0, 0.0, -12.92 );
270			}
271			atom[11]{
272			type = "CH2";
273			position( 0.0, -0.8387, -14.212 );
274			}
275			atom[12]{
276			type = "CH2";
277			position( 0.0, 0.0, -15.504 );
278			}
279			atom[13]{
280			type = "CH2";
281			position( 0.0, -0.8387, -16.796 );
282			}
283			atom[14]{
284			type = "CH2";
285			position( 0.0, 0.0, -18.08 );
286			}
287			atom[15]{
288			type = "CH2";
289			position( 0.0, -0.8387, -19.38 );
290			}
291			atom[16]{
292			type = "CH3";
293			position( 0.0, 0.0, -20.672 );
294			}
295
296			nBonds = 16;
297
298			bond[0]{
299			members( 0, 1 );
300			}
301			bond[1]{
302			members( 1, 2 );
303			}
304			bond[2]{
305			members( 2, 3 );
306			}
307			bond[3]{
308			members( 3, 4 );
309			}
310			bond[4]{
311			members( 4, 5 );
312			}
313			bond[5]{
314			members( 5, 6 );
315			}
316			bond[6]{
317			members( 6, 7 );
318			}
319			bond[7]{
320			members( 7, 8 );
321			}
322			bond[8]{
323			members( 8, 9 );
324			}
325			bond[9]{
326			members( 9, 10 );
327			}
328			bond[10]{
329			members( 10, 11 );
330			}
331			bond[11]{
332			members( 11, 12 );
333			}
334			bond[12]{
335			members( 12, 13 );
336			}
337			bond[13]{
338			members( 13, 14 );
339			}
340			bond[14]{
341			members( 14, 15 );
342			}
343			bond[15]{
344			members( 15, 16 );
345			}
346
347			nBends = 16;
348
349			bend[0]{
350			members( 0, 1, 2 );
351			}
352			bend[1]{
353			members( 1, 2, 3 );
354			}
355			bend[2]{
356			members( 2, 3, 4 );
357			}
358			bend[3]{
359			members( 3, 4, 5 );
360			}
361			bend[4]{
362			members( 4, 5, 6 );
363			}
364			bend[5]{
365			members( 5, 6, 7 );
366			}
367			bend[6]{
368			members( 6, 7, 8 );
369			}
370			bend[7]{
371			members( 7, 8, 9 );
372			}
373			bend[8]{
374			members( 8, 9, 10 );
375			}
376			bend[9]{
377			members( 9, 10, 11 );
378			}
379			bend[10]{
380			members( 10, 11, 12 );
381			}
382			bend[11]{
383			members( 11, 12, 13 );
384			}
385			bend[12]{
386			members( 12, 13, 14 );
387			}
388			bend[13]{
389			members( 13, 14, 15 );
390			}
391			bend[14]{
392			members( 14, 15, 16 );
393			}
394			bend[15]{
395			members( 0, 1 );
396			ghostVectorSource = 0;
397			}
398
399
400			nTorsions = 14;
401
402			torsion[0]{
403			members( 0, 1, 2, 3 );
404			}
405			torsion[1]{
406			members( 1, 2, 3, 4 );
407			}
408			torsion[2]{
409			members( 2, 3, 4, 5 );
410			}
411			torsion[3]{
412			members( 3, 4, 5, 6 );
413			}
414			torsion[4]{
415			members( 4, 5, 6, 7 );
416			}
417			torsion[5]{
418			members( 5, 6, 7, 8 );
419			}
420			torsion[6]{
421			members( 6, 7, 8, 9 );
422			}
423			torsion[7]{
424			members( 7, 8, 9, 10 );
425			}
426			torsion[8]{
427			members( 8, 9, 10, 11 );
428			}
429			torsion[9]{
430			members( 9, 10, 11, 12 );
431			}
432			torsion[10]{
433			members( 10, 11, 12, 13 );
434			}
435			torsion[11]{
436			members( 11, 12, 13, 14 );
437			}
438			torsion[12]{
439			members( 12, 13, 14, 15 );
440			}
441			torsion[13]{
442			members( 13, 14, 15, 16 );
443			}
444			}
445
446			molecule{
447
448			name = "twoChain_14G";
449			nAtoms = 31;
450
451			atom[0]{
452			type = "HEAD";
453			position( -0.110050, 1.249033, -0.023976 );
454			orientation( 0.0, 0.0, 1.0 );
455			}
456			atom[1]{
457			type = "CH2";
458			position( 0.784436, -1.064213, -1.211953 );
459			}
460			atom[2]{
461			type = "CH";
462			position( 1.109791, -0.911911, -2.709467 );
463			}
464			atom[3]{
465			type = "CH2";
466			position( -0.268917, -0.607952, -3.324586 );
467			}
468			atom[4]{
469			type = "CH2";
470			position( -0.331805, 0.044474, -4.718138 );
471			}
472			atom[5]{
473			type = "CH2";
474			position( -0.103214, -0.867134, -5.938104 );
475			}
476			atom[6]{
477			type = "CH2";
478			position( -0.181619, -0.100307, -7.271307 );
479			}
480			atom[7]{
481			type = "CH2";
482			position( 0.042505, -0.939979, -8.542653 );
483			}
484			atom[8]{
485			type = "CH2";
486			position( -0.051368, -0.117766, -9.841404 );
487			}
488			atom[9]{
489			type = "CH2";
490			position( 0.142860, -0.925076, -11.138372 );
491			}
492			atom[10]{
493			type = "CH2";
494			position( 0.019593, -0.083625, -12.422259 );
495			}
496			atom[11]{
497			type = "CH2";
498			position( 0.180051, -0.885777, -13.727022 );
499			}
500			atom[12]{
501			type = "CH2";
502			position( 0.034763, -0.043486, -15.008052 );
503			}
504			atom[13]{
505			type = "CH2";
506			position( 0.173235, -0.851987, -16.311414);
507			}
508			atom[14]{
509			type = "CH2";
510			position( 0.018726, -0.013912, -17.594129);
511			}
512			atom[15]{
513			type = "CH2";
514			position( 0.148780, -0.828559, -18.894528 );
515			}
516			atom[16]{
517			type = "CH3";
518			position( -0.005954, 0.007456, -20.178559 );
519			}
520			atom[17]{
521			type = "CH2";
522			position( 2.634030, -1.130837, -2.728703);
523			}
524			atom[18]{
525			type = "CH2";
526			position( 3.297380, -1.543544, -4.055820 );
527			}
528			atom[19]{
529			type = "CH2";
530			position( 3.457273, -0.451637, -5.129958 );
531			}
532			atom[20]{
533			type = "CH2";
534			position( 4.094249, -1.019043, -6.412110 );
535			}
536			atom[21]{
537			type = "CH2";
538			position( 4.235779, -0.046073, -7.597395 );
539			}
540			atom[22]{
541			type = "CH2";
542			position( 4.820154, -0.745979, -8.838458 );
543			}
544			atom[23]{
545			type = "CH2";
546			position( 4.932879, 0.124112, -10.104093 );
547			}
548			atom[24]{
549			type = "CH2";
550			position( 5.429202, -0.669482, -11.326988 );
551			}
552			atom[25]{
553			type = "CH2";
554			position( 5.471807, 0.135950, -12.638881 );
555			}
556			atom[26]{
557			type = "CH2";
558			position( 5.843335, -0.710717, -13.870434 );
559			}
560			atom[27]{
561			type = "CH2";
562			position( 5.795449, 0.066888, -15.198830 );
563			}
564			atom[28]{
565			type = "CH2";
566			position( 6.056385, -0.801301, -16.443724 );
567			}
568			atom[29]{
569			type = "CH2";
570			position( 5.952060, -0.029856, -17.772479 );
571			}
572			atom[30]{
573			type = "CH3";
574			position( 6.164077, -0.903155, -19.023077 );
575			}
576
577			nBonds = 30;
578
579			bond[0]{
580			members( 0, 1 );
581			}
582			bond[1]{
583			members( 1, 2 );
584			}
585			bond[2]{
586			members( 2, 3 );
587			}
588			bond[3]{
589			members( 3, 4 );
590			}
591			bond[4]{
592			members( 4, 5 );
593			}
594			bond[5]{
595			members( 5, 6 );
596			}
597			bond[6]{
598			members( 6, 7 );
599			}
600			bond[7]{
601			members( 7, 8 );
602			}
603			bond[8]{
604			members( 8, 9 );
605			}
606			bond[9]{
607			members( 9, 10 );
608			}
609			bond[10]{
610			members( 10, 11 );
611			}
612			bond[11]{
613			members( 11, 12 );
614			}
615			bond[12]{
616			members( 12, 13 );
617			}
618			bond[13]{
619			members( 13, 14 );
620			}
621			bond[14]{
622			members( 14, 15 );
623			}
624			bond[15]{
625			members( 15, 16 );
626			}
627			bond[16]{
628			members( 2, 17 );
629			}
630			bond[17]{
631			members( 17, 18 );
632			}
633			bond[18]{
634			members( 18, 19 );
635			}
636			bond[19]{
637			members( 19, 20 );
638			}
639			bond[20]{
640			members( 20, 21 );
641			}
642			bond[21]{
643			members( 21, 22 );
644			}
645			bond[22]{
646			members( 22, 23 );
647			}
648			bond[23]{
649			members( 23, 24 );
650			}
651			bond[24]{
652			members( 24, 25 );
653			}
654			bond[25]{
655			members( 25, 26 );
656			}
657			bond[26]{
658			members( 26, 27 );
659			}
660			bond[27]{
661			members( 27, 28 );
662			}
663			bond[28]{
664			members( 28, 29 );
665			}
666			bond[29]{
667			members( 29, 30 );
668			}
669
670			nBends = 30;
671
672			bend[0]{
673			members( 0, 1, 2 );
674			}
675			bend[1]{
676			members( 1, 2, 3 );
677			}
678			bend[2]{
679			members( 2, 3, 4 );
680			}
681			bend[3]{
682			members( 3, 4, 5 );
683			}
684			bend[4]{
685			members( 4, 5, 6 );
686			}
687			bend[5]{
688			members( 5, 6, 7 );
689			}
690			bend[6]{
691			members( 6, 7, 8 );
692			}
693			bend[7]{
694			members( 7, 8, 9 );
695			}
696			bend[8]{
697			members( 8, 9, 10 );
698			}
699			bend[9]{
700			members( 9, 10, 11 );
701			}
702			bend[10]{
703			members( 10, 11, 12 );
704			}
705			bend[11]{
706			members( 11, 12, 13 );
707			}
708			bend[12]{
709			members( 12, 13, 14 );
710			}
711			bend[13]{
712			members( 13, 14, 15 );
713			}
714			bend[14]{
715			members( 14, 15, 16 );
716			}
717			bend[15]{
718			members( 0, 1 );
719			ghostVectorSource = 0;
720			}
721			bend[16]{
722			members( 1, 2, 17 );
723			}
724			bend[17]{
725			members( 2, 17, 18 );
726			}
727			bend[18]{
728			members( 17, 18, 19 );
729			}
730			bend[19]{
731			members( 18, 19, 20 );
732			}
733			bend[20]{
734			members( 19, 20, 21 );
735			}
736			bend[21]{
737			members( 20, 21, 22 );
738			}
739			bend[22]{
740			members( 21, 22, 23 );
741			}
742			bend[23]{
743			members( 22, 23, 24 );
744			}
745			bend[24]{
746			members( 23, 24, 25 );
747			}
748			bend[25]{
749			members( 24, 25, 26 );
750			}
751			bend[26]{
752			members( 25, 26, 27 );
753			}
754			bend[27]{
755			members( 26, 27, 28 );
756			}
757			bend[28]{
758			members( 27, 28, 29 );
759			}
760			bend[29]{
761			members( 28, 29, 30 );
762			}
763
764
765
766
767			nTorsions = 27;
768
769			torsion[0]{
770			members( 0, 1, 2, 3 );
771			}
772			torsion[1]{
773			members( 1, 2, 3, 4 );
774			}
775			torsion[2]{
776			members( 2, 3, 4, 5 );
777			}
778			torsion[3]{
779			members( 3, 4, 5, 6 );
780			}
781			torsion[4]{
782			members( 4, 5, 6, 7 );
783			}
784			torsion[5]{
785			members( 5, 6, 7, 8 );
786			}
787			torsion[6]{
788			members( 6, 7, 8, 9 );
789			}
790			torsion[7]{
791			members( 7, 8, 9, 10 );
792			}
793			torsion[8]{
794			members( 8, 9, 10, 11 );
795			}
796			torsion[9]{
797			members( 9, 10, 11, 12 );
798			}
799			torsion[10]{
800			members( 10, 11, 12, 13 );
801			}
802			torsion[11]{
803			members( 11, 12, 13, 14 );
804			}
805			torsion[12]{
806			members( 12, 13, 14, 15 );
807			}
808			torsion[13]{
809			members( 13, 14, 15, 16 );
810			}
811			torsion[14]{
812			members( 1, 2, 17, 18 );
813			}
814			torsion[15]{
815			members( 2, 17, 18, 19 );
816			}
817			torsion[16]{
818			members( 17, 18, 19, 20 );
819			}
820			torsion[17]{
821			members( 18, 19, 20, 21 );
822			}
823			torsion[18]{
824			members( 19, 20, 21, 22 );
825			}
826			torsion[19]{
827			members( 20, 21, 22, 23 );
828			}
829			torsion[20]{
830			members( 21, 22, 23, 24 );
831			}
832			torsion[21]{
833			members( 22, 23, 24, 25 );
834			}
835			torsion[22]{
836			members( 23, 24, 25, 26 );
837			}
838			torsion[23]{
839			members( 24, 25, 26, 27 );
840			}
841			torsion[24]{
842			members( 25, 26, 27, 28 );
843			}
844			torsion[25]{
845			members( 26, 27, 28, 29 );
846			}
847			torsion[26]{
848			members( 27, 28, 29, 30 );
849			}
850
851			}