[gmx-users] non-bonded sigma for amino nitrogen–carboxylate oxygen interactions in OPLSAA in GROMACS

gozde ergin gozdeeergin at gmail.com
Wed Jun 21 16:16:38 CEST 2017


Dear users,

I am trying to change the sigma value of amino nitrogen–carboxylate oxygen interactions in OPLSAA in GROMACS.
However I have difficulties to understand which parameter i should change in ffnonbonded.itp file?
I am looking something like [ nonbond_params ] section however it is not exist in ffnonbonded.itp?
Any help would be appreciated.

Thanks in advance.


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