[gmx-users] nonbond_params directive

Eric Smoll ericsmoll at gmail.com
Thu Jul 26 23:52:05 CEST 2018

Hello GROMACS users,

I have a quick question about the nonbond_params directive.

If I provide gen-pairs=yes and fudgeQQ=0.5 in the defaults directive,
(1) compute VDW parameters for all atomtype-pairs and
(2) scale all 1-4 interactions specified in the pairs directive by 0.5.
Note that the parameters for the 1-4 interactions are obtained from (1).

Will GROMACS still scale all 1-4 interactions by 0.5 if I specify VDW
parameters for all atomtype-pairs in a nonbond_params directive?


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