[gmx-users] Does GROMACS write charges?
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.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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