--- trunk/OOPSE/forceFields/DUFF.frc 2003/07/14 14:55:34 595 +++ trunk/OOPSE/forceFields/DUFF.frc 2003/08/12 18:15:06 687 @@ -1,15 +1,15 @@ -! This is the forcefield file for the TraPPE force field. +! This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF). ! the sections are divided into AtomTypes, BondTypes, BendTypes, ! and TorsionTypes. #AtomTypes -!Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) +!Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) v0p (kcal/mol) rl (Angstroms) ru (Angstroms) rlp (Angstroms) rup (Angstroms) CH4 0 0 16.05 0.279 3.73 CH3 0 0 15.04 0.185 3.75 CH2 0 0 14.03 0.0866 3.95 CH 0 0 13.02 0.0189 4.68 -SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 +SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 HEAD 1 0 196 0.185 5.75 20.6 TB1 0 0 57.375 0.0866 4.0 TE1 0 0 65.0 0.185 4.0