[gmx-users] fudgeLJ and fudgeQQ setting in the *.itp file
amarcovitz at gmail.com
Sun Aug 1 11:27:29 CEST 2010
I was just wondering whether someone knows what are the considerations in
choosing the values for* fudgeLJ* and *fudgeQQ* in the [defaults] section of
the *.itp file. (these two factors multiply the 1-4 LJ interactions and
the electrostatic interactions , respectively)
the manual doesn't say much but using defaults of 1.0, but I wanted to know
whether one should change those and if so, on what cases?
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