--- trunk/OOPSE/forceFields/LJFF.frc 2003/08/12 18:15:06 687 +++ trunk/OOPSE/forceFields/LJFF.frc 2003/08/12 18:40:31 688 @@ -1,12 +1,20 @@ ! This is the forcefield file for the Lennard-Jones Force Field (LJFF). ! There is only a section for AtomTypes in this FF +! +! Data is from Table 1.1 in Allen & Tildesley's book #AtomTypes -!Atom mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) +!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 -Ar 39.95 0.23806656 3.41 -He 4.003 0.02026944 2.28 -Ne 20.18 0.0933984 2.72 +H 1.00794 0.017090056482 2.81 +He 4.002602 0.020269601874 2.28 +C 12.0107 0.101745452544 3.35 +N 14.00674 0.074123151951 3.31 +O 15.9994 0.122412497592 2.95 +F 18.9984032 0.104924997936 2.83 +Ne 20.1797 0.09339914589 2.72 +S 32.066 0.36366050421 3.52 +Cl 35.4527 0.344781953445 3.35 +Ar 39.948 0.238068461226 3.41 +Br 79.904 0.511111921764 3.54 +Kr 83.80 0.32590340268 3.83