[gmx-users] residue-ligand interaction energy using rerun option in mdrun

Justin Lemkul jalemkul at vt.edu
Fri Aug 24 02:59:02 CEST 2018

On 8/23/18 9:13 AM, vijayakumar gosu wrote:
> Dear Justin,
> Thank you for your prompt response.
> I have one more query that can we use the modified trajectory for rerun
> option to recompute interaction energies with less number of frames, since
> i have long trajectory as well as large complex.

You can compute an interaction energy for any number of frames, 
including a single coordinate file.



Justin A. Lemkul, Ph.D.
Assistant Professor
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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