trunk/forcefields/TraPPE.frc

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


#AtomTypes
!Atom           mass            LJ epsilon ( kcal/mol)          LJ sigma (Angstroms)

CH4             16.05           0.279                           3.73
CH3             15.04           0.185                           3.75
CH2             14.03           0.0866                          3.95


#BondTypes
!Atom1  Atom2   type            distance

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

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

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 (21 years, 11 months ago) by mmeineke
File size:	991 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
6	#AtomTypes
7	!Atom mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms)
8
9	CH4 16.05 0.279 3.73
10	CH3 15.04 0.185 3.75
11	CH2 14.03 0.0866 3.95
12
13
14	#BondTypes
15	!Atom1 Atom2 type distance
16
17	CH3 CH3 fixed 1.54
18	CH3 CH2 fixed 1.54
19	CH2 CH2 fixed 1.54
20
21
22	#BendTypes
23	!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )
24	!V_bend = k1 * ( th - th0 ) + k2 * ( th - th0 ) + k3
25
26	CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0
27	CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
28	CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0
29
30
31	#TorsionTypes
32	!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol )
33	!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4
34
35	CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586
36	CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586
37	CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586