[gmx-users] 1-4 interactions

T. Zaraiskaya 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?


Tanya Zaraiskaya
Physics Department
University of Guelph
Guelph, ON, N1G 2W1
email:tz at helios.physics.uoguelph.ca
phone:(519)824-4120 x8346.

More information about the gromacs.org_gmx-users mailing list