trunk/forcefields/TraPPE_Ex.frc

! This is the forcefield file for the TraPPE force field.
! the sections are divided into AtomTypes, BondTypes, BendTypes,
! and TorsionTypes.

#AtomTypes
!Atom           isDipole        mass            LJ epsilon ( kcal/mol)          LJ sigma (Angstroms)    Dipole Moment (Debye)

CH4             0               16.05           0.279                           3.73
CH3             0               15.04           0.185                           3.75
CH2             0               14.03           0.0866                          3.95
SSD             1               18.03           0.152                           3.051                   2.35
HEAD            1               196             0.185                           5.75                    20.6


#BondTypes
!Atom1  Atom2   type            distance

HEAD    CH2     fixed           2.75
CH3     CH3     fixed           1.54
CH3     CH2     fixed           1.54
CH2     CH2     fixed           1.54


#BendTypes
!Atom1  Atom2   Atom3   type            k1      k2      k3      theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )
!V_bend = k1 * ( th - th0 ) + k2 * ( th - th0 ) + k3


HEAD    CH2     HEAD    quadratic       58.84   0.0     0.0     114.0
HEAD    CH2     CH2     quadratic       58.84   0.0     0.0     114.0
CH3     CH2     CH3     quadratic       58.84   0.0     0.0     114.0
CH3     CH2     CH2     quadratic       58.84   0.0     0.0     114.0
CH2     CH2     CH2     quadratic       58.84   0.0     0.0     114.0


#TorsionTypes
!Atom1  Atom2   Atom3   Atom4   type            k1              k2              k3              k4  ( all are kcal/mol )
!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4

HEAD    CH2     CH2     HEAD    cubic           5.9602          -0.2568         -3.802          2.1586
HEAD    CH2     CH2     CH2     cubic           5.9602          -0.2568         -3.802          2.1586
HEAD    CH2     CH2     CH3     cubic           5.9602          -0.2568         -3.802          2.1586
CH3     CH2     CH2     CH3     cubic           5.9602          -0.2568         -3.802          2.1586
CH3     CH2     CH2     CH2     cubic           5.9602          -0.2568         -3.802          2.1586
CH2     CH2     CH2     CH2     cubic           5.9602          -0.2568         -3.802          2.1586
Revision:	13
Committed:	Tue Jul 9 18:43:18 2002 UTC (23 years, 3 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.
#	Content
1	! 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