[gmx-users] Does GROMACS write charges?

[Justin Lemkul]

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

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

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