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root/group/trunk/forcefields/TraPPE_Ex.frc
Revision: 13
Committed: Tue Jul 9 18:43:18 2002 UTC (23 years, 4 months ago) by mmeineke
File size: 1380 byte(s)
Log Message: 
This commit was generated by cvs2svn to compensate for changes in r12, which
included commits to RCS files with non-trunk default branches.

File Contents

# User Rev Content
1 mmeineke 12 ! This is the forcefield file for the TraPPE force field.
2     ! the sections are divided into AtomTypes, BondTypes, BendTypes,
3     ! and TorsionTypes.
4    
5     #AtomTypes
6     !Atom isDipole mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye)
7    
8     CH4 0 16.05 0.279 3.73
9     CH3 0 15.04 0.185 3.75
10     CH2 0 14.03 0.0866 3.95
11     SSD 1 18.03 0.152 3.051 2.35
12     HEAD 1 196 0.185 5.75 20.6
13    
14    
15     #BondTypes
16     !Atom1 Atom2 type distance
17    
18     HEAD CH2 fixed 2.75
19     CH3 CH3 fixed 1.54
20     CH3 CH2 fixed 1.54
21     CH2 CH2 fixed 1.54
22    
23    
24     #BendTypes
25     !Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )
26     !V_bend = k1 * ( th - th0 ) + k2 * ( th - th0 ) + k3
27    
28    
29     HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0
30     HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0
31     CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0
32     CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
33     CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
34    
35    
36     #TorsionTypes
37     !Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol )
38     !V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4
39    
40     HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586
41     HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
42     HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
43     CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
44     CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
45     CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586