[gmx-users] Does GROMACS write charges?

Justin Lemkul jalemkul at vt.edu
Sun Feb 4 14:33:42 CET 2018

On 2/4/18 4:48 AM, dgfd dgdfg wrote:
> Does GROMACS write atomic charges in "trr" or "edr" files during trajectory calculation?
No, because that would be a waste of disk space. Charges are a fixed 
aspect of the topology, so there's no point writing the same information 
repeatedly. You'll find charges in .itp, .top, and .tpr files.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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