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