[gmx-users] the energy of the individual molecule
jalemkul at vt.edu
Wed Feb 14 15:20:59 CET 2018
On 2/13/18 11:48 AM, dgfd dgdfg wrote:
> Suppose the trajectory of molecular system with interactions between all molecules. How is to obtain the time dependence of intramolecular energy of the given molecule with unique resname and the total energy of this molecule in the system including intermolecular interactions?
Save the subset of coordinates that you care about from the trajectory
with trjconv, make a matching subset .tpr with convert-tpr, and use
The values you get may not have any physical meaning, depending on how
the force field was parametrized.
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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