[gmx-users] Re: Some questions about OPLS/Berger combination
jamroz at chemia.uj.edu.pl
Fri Jun 19 19:15:43 CEST 2009
> The fudge is only applied to generated
> pairs. Since we define [ pairtypes ] for all lipid and lipid-water
> pairs, fudgeLJ is not applied to those (although fudgeQQ is).
Aghhh, this is the piece of information I was missing! Now everything
jumps into the right place, thanks :-) !
Somehow the information of OPLS scaling the 1-4 interations by 0.5 stucked
so tightly to my mind that I overlooked the fact that defining [pairtypes]
automatically switches off the fudgeLJ option.
Thank you again, Chris, for your explanation and the your time.
Have a nice weekend!
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