[gmx-users] How To Calculate The Energy From The Coordinates Of Pdb File?

Justin Lemkul jalemkul at vt.edu
Tue Jan 15 14:58:16 CET 2019



On 1/14/19 3:10 AM, Mehdi Mirzaie wrote:
> Dear Groamcs User,
>
>   I would be appreciated if you guide me, how to extract pairwise energy
> (between residues) from the coordinates of PDB file?  Since the Pdb files
> are already minimized, obviously, there is no needed to run energy
> minimization step.

http://manual.gromacs.org/current/how-to/special.html#single-point-energy

-Justin

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Justin A. Lemkul, Ph.D.
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