| 1 |
mmeineke |
321 |
! 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 isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) |
| 7 |
|
|
|
| 8 |
|
|
CH4 0 0 16.05 0.279 3.73 |
| 9 |
|
|
CH3 0 0 15.04 0.185 3.75 |
| 10 |
|
|
CH2 0 0 14.03 0.0866 3.95 |
| 11 |
|
|
SSD 1 0 18.03 0.152 3.051 2.35 0.07715 3.7284 |
| 12 |
|
|
HEAD 1 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 |
|
|
HEAD CH3 fixed 2.75 |
| 20 |
|
|
CH3 CH3 fixed 1.54 |
| 21 |
|
|
CH3 CH2 fixed 1.54 |
| 22 |
|
|
CH2 CH2 fixed 1.54 |
| 23 |
|
|
|
| 24 |
|
|
|
| 25 |
|
|
#BendTypes |
| 26 |
|
|
!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees ) |
| 27 |
|
|
!V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 |
| 28 |
|
|
|
| 29 |
|
|
|
| 30 |
|
|
HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 |
| 31 |
|
|
HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
| 32 |
|
|
HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
| 33 |
|
|
CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
| 34 |
|
|
CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
| 35 |
|
|
CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
| 36 |
|
|
|
| 37 |
|
|
|
| 38 |
|
|
#TorsionTypes |
| 39 |
|
|
!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol ) |
| 40 |
|
|
!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4 |
| 41 |
|
|
|
| 42 |
|
|
HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586 |
| 43 |
|
|
HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 44 |
|
|
HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 45 |
|
|
CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 46 |
|
|
CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 47 |
|
|
CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
