[gmx-users] Does GROMACS write charges?

Justin Lemkul jalemkul at vt.edu
Sun Feb 4 15:59:49 CET 2018

On 2/4/18 9:39 AM, dgfd dgdfg wrote:
>> No, because that would be a waste of disk space. Charges are a fixed
> Then "gmx dipoles" will be incorrect in the analisys of the simulation with variable   charges.

GROMACS doesn't natively support fluctuating charge models. How can 
charges be variable? gmx dipoles reads the charges in the .tpr file when 
doing its analysis, and computes dipole properties based on the changes 
in coordinates of the selected molecules. You can only ever have one set 
of charges being analyzed.



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

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