[gmx-users] calculation of self energy of protein

[Saumyak Mukherjee]

Yes, I need to calculate the inherent potential energy of the protein.

On 26 March 2017 at 14:33, Souparno Adhikary <souparnoa91 at gmail.com> wrote:

> Do you mean the potential energy of the protein?
>
> On 26 Mar 2017 14:24, "Saumyak Mukherjee" <mukherjee.saumyak50 at gmail.com>
> wrote:
>
> > Dear Users,
> >
> > How can the self energy of a protein be calculated from GROMACS. This
> means
> > that I want only the inherent energy of the protein, excluding the
> > interaction energy with the surrounding solvent.
> >
> > Adding to this, is it possible to calculate such inherent energy of any
> > selected domain in the system, such as the hydration layer around
> protein?
> >
> > Thanks and regards,
> >
> > ================================
> > *Saumyak Mukherjee*
> >
> > Junior Research Fellow
> > Prof. Biman Bagchi's Group
> > Solid State and Structural Chemistry Unit
> > Indian Institute of Science
> > Bangalore - 560012
> >
> > Mob : 8017292426
> > Alternative e-mail : saumyakmukherjee at gmail.com
> >                                 smukherjee at sscu.iisc.ernet.in
> > ================================
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-- 
================================
*Saumyak Mukherjee*

Junior Research Fellow
Prof. Biman Bagchi's Group
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore - 560012

Mob : 8017292426
Alternative e-mail : saumyakmukherjee at gmail.com
                                smukherjee at sscu.iisc.ernet.in
================================