[gmx-users] 1-4 interactions
tz at disco.physics.uoguelph.ca
Tue Oct 1 19:08:43 CEST 2002
i would like to test GROMOS96 ff with a new set of L-J parameters for
lipid chains. The normal L-J param, Cii, Cjj are given and the
dihedral function used is harmonic.
In ff*.itp i set
;nbfunc comb-rule gen-pairs fudgeL-J fudgeQQ
1 1 yes ? ?
How the program calculates 1-4 interactions? What are the scaling
coefficients fudgeL-J and fudgeQQ for GROMOS96?
University of Guelph
Guelph, ON, N1G 2W1
email:tz at helios.physics.uoguelph.ca
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