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

Mehdi Mirzaie mirzaie.mhd at gmail.com
Fri Dec 28 20:58:44 CET 2018

Dear Groamcs User,

I am new in using Gromacs.

I would be appreciated if you guide me, how to calculate energy from the
coordinates of PDB file? In fact I have thousands of Pdb files and would
like to calculate energy for each of them using Gromacs. Since the Pdb
files are already minimized, obviously, there is no needed to run energy
minimization step.


*Mehdi Mirzaie(PhD),*

Department of Applied Mathematics,

Faculty of Mathematical Sciences,

Tarbiat Modares University,

Tehran, Iran

Tel?Fax: +98-021-82884727


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