[gmx-users] Easiest way to calculate the POTENTIAL ENERGY of a single isolated chain in GROMACS
jalemkul at vt.edu
Mon Mar 12 15:40:39 CET 2018
On 3/12/18 9:37 AM, sanjeet kumar singh ch16d012 wrote:
> Hello list,
> Can anyone please tell me about how can i calculate the POTENTIAL
> ENERGY of a single isolated chain in the most easiest way in GROMACS.
Generate a topology, .tpr, and use mdrun -rerun to evaluate the energy
of a given configuration in a non-periodic system.
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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