[gmx-users] 1-4 interactions in CHARMM force field

Dawid das addiw7 at googlemail.com
Mon May 15 20:02:32 CEST 2017

Dear Gromacs Users,

I would like to hear your advice on scaling 1,4-interactions for both
classical and
QM/MM molecular dynamics simulations. I am using CHARMM27 force field.

Firstly,  for classical MD, according to this post

I should not rescale 1,4 iternactions, so if I use MDP options you suggest
Gromacs website I do not rescale them, right?

Secondly, do you have any experience with QM/MM MD? Should I rescale the
1,4 interactions? I searched for that but found nothing. Perhaps I've
missed a

Best wishes,
Dawid Grabarek

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