dinter at rc.m-kagaku.co.jp
Mon Aug 30 08:33:34 CEST 2004
Dear Gromacs users,
I tried to use the fudgeLJ and fudgeQQ command,
I had to my itp file:
;nonbondtype combrule genpair fudgeLJ fudgeQQ
1 1 yes 0.5 1
but the LJ energies are the same than without adding this comand, when I
change fudgeQQ the Coul14 energy is multiplied by the given coefficiant in
the itp file.
Is sobebody can explain me why with fudgeLJ=1 fudgeQQ=0.5 I have changes and
with fudgeLJ0.5 fudgeQQ=1 not.
Thank you for your help.
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