| 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 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 |
CH 0 0 13.02 0.0189 4.68 |
| 12 |
SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 |
| 13 |
HEAD 1 0 196 0.185 5.75 20.6 |
| 14 |
TB1 0 0 57.375 0.0866 4.0 |
| 15 |
TE1 0 0 65.0 0.185 4.0 |
| 16 |
TB2 0 0 57.375 0.0866 6.0 |
| 17 |
TE2 0 0 65.0 0.185 6.0 |
| 18 |
TB3 0 0 57.375 0.0866 8.0 |
| 19 |
TE3 0 0 65.0 0.185 8.0 |
| 20 |
|
| 21 |
#BondTypes |
| 22 |
!Atom1 Atom2 type distance |
| 23 |
|
| 24 |
HEAD CH3 fixed 2.75 |
| 25 |
HEAD CH2 fixed 2.75 |
| 26 |
HEAD CH fixed 2.75 |
| 27 |
HEAD TB1 fixed 2.76 |
| 28 |
HEAD TB2 fixed 3.20 |
| 29 |
HEAD TB3 fixed 3.63 |
| 30 |
CH3 CH3 fixed 1.54 |
| 31 |
CH3 CH2 fixed 1.54 |
| 32 |
CH3 CH fixed 1.54 |
| 33 |
CH2 CH2 fixed 1.54 |
| 34 |
CH2 CH fixed 1.54 |
| 35 |
CH CH fixed 1.54 |
| 36 |
TB1 TB1 fixed 1.56 |
| 37 |
TB2 TB2 fixed 2.34 |
| 38 |
TB3 TB3 fixed 3.12 |
| 39 |
TB1 TE1 fixed 1.56 |
| 40 |
TB2 TE2 fixed 2.34 |
| 41 |
TB3 TE3 fixed 3.12 |
| 42 |
|
| 43 |
|
| 44 |
|
| 45 |
#BendTypes |
| 46 |
!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees ) |
| 47 |
!V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 |
| 48 |
|
| 49 |
|
| 50 |
GHOST HEAD CH2 quadratic 0.00176972 0.0 0.0 129.783 |
| 51 |
HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 |
| 52 |
HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0 |
| 53 |
HEAD TB1 GHOST quadratic 58.84 0.0 0.0 90.0 |
| 54 |
HEAD TB2 GHOST quadratic 58.84 0.0 0.0 90.0 |
| 55 |
HEAD TB3 GHOST quadratic 58.84 0.0 0.0 90.0 |
| 56 |
HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
| 57 |
HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
| 58 |
HEAD TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
| 59 |
HEAD TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
| 60 |
HEAD TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
| 61 |
HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0 |
| 62 |
HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0 |
| 63 |
HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0 |
| 64 |
HEAD CH CH quadratic 58.84 0.0 0.0 112.0 |
| 65 |
CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
| 66 |
CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
| 67 |
CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
| 68 |
CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0 |
| 69 |
CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
| 70 |
CH3 CH CH quadratic 58.84 0.0 0.0 112.0 |
| 71 |
CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
| 72 |
CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
| 73 |
CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
| 74 |
CH2 CH CH quadratic 58.84 0.0 0.0 112.0 |
| 75 |
CH CH2 CH quadratic 58.84 0.0 0.0 114.0 |
| 76 |
CH CH CH quadratic 58.84 0.0 0.0 112.0 |
| 77 |
TB1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
| 78 |
TB2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
| 79 |
TB3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
| 80 |
TE1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
| 81 |
TE2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
| 82 |
TE3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
| 83 |
|
| 84 |
#TorsionTypes |
| 85 |
!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol ) |
| 86 |
!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4 |
| 87 |
|
| 88 |
HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586 |
| 89 |
HEAD CH2 CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661 |
| 90 |
HEAD CH CH HEAD cubic 3.3254 -0.4215 -1.686 1.1661 |
| 91 |
HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 92 |
HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 93 |
HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 94 |
HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 95 |
HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 96 |
HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 97 |
HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 98 |
HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 99 |
HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
| 100 |
HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 101 |
HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 102 |
HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 103 |
HEAD TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 104 |
HEAD TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 105 |
HEAD TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 106 |
CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 107 |
CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 108 |
CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 109 |
CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 110 |
CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 111 |
CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 112 |
CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 113 |
CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
| 114 |
CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 115 |
CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 116 |
CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 117 |
CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 118 |
CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 119 |
CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
| 120 |
CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
| 121 |
CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 122 |
CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 123 |
CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 124 |
CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
| 125 |
CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 126 |
CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
| 127 |
TB1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 128 |
TB2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 129 |
TB3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 130 |
TE1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 131 |
TE2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
| 132 |
TE3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
