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

[Mehdi Mirzaie]

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.


*Mehdi Mirzaie(PhD),*

Department of Applied Mathematics,

Faculty of Mathematical Sciences,

Tarbiat Modares University,

Tehran, Iran

Tel?Fax: +98-021-82884727

http://scholar.google.com/citations?user=wl0StuIAAAAJ&hl=en


On Fri, Dec 28, 2018 at 11:28 PM Mehdi Mirzaie <mirzaie.mhd at gmail.com>
wrote:

>
> 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.
>
> Regards,
>
> *Mehdi Mirzaie(PhD),*
>
> Department of Applied Mathematics,
>
> Faculty of Mathematical Sciences,
>
> Tarbiat Modares University,
>
> Tehran, Iran
>
> Tel?Fax: +98-021-82884727
>
> http://scholar.google.com/citations?user=wl0StuIAAAAJ&hl=en
>