[gmx-users] questions related to genpairs=no
zhuwu at bc.edu
Mon Feb 13 22:25:27 CET 2006
I am trying to set combination rule =3 and genpairs=no in the [default]
part. I have two questions:
(1) when I listed explicit [pairtypes] or [pairs], what parameters
should follow each pairs atomA-atomB ? Are they simply epsilon_AB and
sigma_AB calculated by combination rule, or should one of they be
scaled multiplying with Fudge factors such as epsilon_AB*FudgeLJ and the
other one simply be sigma_AB?
(2) Where to define FudgeQQ for 1-4 pairs Coulomb interaction as there
are only two LJ parameters V,W (epsilon, sigma) following the pairs list
based on the manual? So basically, how to put FugeLJ and FugeQQ into the
topology file when genpairs=no?
Thank you in advance for any advice.
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