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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

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