[gmx-users] CHARMM-GUI files give error in Gromacs

gozde ergin gozdeeergin at gmail.com
Fri Sep 2 16:39:03 CEST 2016

Hi Justin,

I try to use the CHARMM-GUI files directly. My purpose is simulating the water and ci-pinonic system. Cis-pionic molecules will stay on the water surface and I would like to estimate surface tension reduction. 

What should I change in CHARMM-GUI files?
> CHARMM-GUI provides a self-contained force field file that will have everything you need. It is a subset of the full CHARMM force field plus any parameters that are newly introduced by your non-standard molecule.  Are you using only files directly from CHARMM-GUI, without modification, or are you trying to do something else?
> -Justin

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