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
jalem...@vt.edu | (540) 231-3129
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