mmeineke/forcefields/.TraPPE_Ex.frc.swp

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CH2   CH2     CH2     CH2     cubic           5.9602          -0.2568         -3.802          2.1586CH3      CH2     CH2     CH2     cubic           5.9602          -0.2568         -3.802          2.1586CH3      CH2     CH2     CH3     cubic           5.9602          -0.2568         -3.802          2.1586HEAD     CH2     CH2     CH3     cubic           5.9602          -0.2568         -3.802          2.1586HEAD     CH2     CH2     CH2     cubic           5.9602          -0.2568         -3.802          2.1586HEAD     CH2     CH2     HEAD    cubic           5.9602          -0.2568         -3.802          2.1586!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4!Atom1    Atom2   Atom3   Atom4   type            k1              k2              k3              k4  ( all are kcal/mol )#TorsionTypesCH2    CH2     CH2     quadratic       58.84   0.0     0.0     114.0CH3       CH2     CH2     quadratic       58.84   0.0     0.0     114.0CH3       CH2     CH3     quadratic       58.84   0.0     0.0     114.0HEAD      CH2     CH2     quadratic       58.84   0.0     0.0     114.0HEAD      CH2     HEAD    quadratic       58.84   0.0     0.0     114.0!V_bend = k1 * ( th - th0 ) + k2 * ( th - th0 ) + k3!Atom1     Atom2   Atom3   type            k1      k2      k3      theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )#BendTypesCH2        CH2     fixed           1.54CH3        CH2     fixed           1.54CH3        CH3     fixed           1.54HEAD       CH2     fixed           2.75!Atom1    Atom2   type            distance#BondTypesHEAD              1               196             0.185                           5.75                    20.6SSD                1               18.03           0.152                           3.051                   2.35CH2                0               14.03           0.0866                          3.95CH3                0               15.04           0.185                           3.75CH4                0               16.05           0.279                           3.73!Atom             isDipole        mass            LJ epsilon ( kcal/mol)          LJ sigma (Angstroms)    Dipole Moment (Debye)#AtomTypes! and TorsionTypes.! the sections are divided into AtomTypes, BondTypes, BendTypes,! This is the forcefield file for the TraPPE force field.
Revision:	12
Committed:	Tue Jul 9 18:43:18 2002 UTC (22 years, 9 months ago) by mmeineke
File size:	12288 byte(s)
Log Message:	forcefield parameter files for libmdtools
#	Content
1	b0VIM 6.0Ä‚=@—Mmmeinekeprudence.chem.nd.edu~mmeineke/simulations/unified_atom/forceFields/TraPPE_Ex.frc3210#"! Utpÿ-adÔ œ
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6	CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586HEAD CH2 CH2 HEAD cubic 5.9602 -0.2568 -3.802 2.1586!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol )#TorsionTypesCH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0!V_bend = k1 * ( th - th0 ) + k2 * ( th - th0 ) + k3!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees )#BendTypesCH2 CH2 fixed 1.54CH3 CH2 fixed 1.54CH3 CH3 fixed 1.54HEAD CH2 fixed 2.75!Atom1 Atom2 type distance#BondTypesHEAD 1 196 0.185 5.75 20.6SSD 1 18.03 0.152 3.051 2.35CH2 0 14.03 0.0866 3.95CH3 0 15.04 0.185 3.75CH4 0 16.05 0.279 3.73!Atom isDipole mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye)#AtomTypes! and TorsionTypes.! the sections are divided into AtomTypes, BondTypes, BendTypes,! This is the forcefield file for the TraPPE force field.