[gmx-users] calculation of self energy of protein
souparnoa91 at gmail.com
Sun Mar 26 11:03:41 CEST 2017
Do you mean the potential energy of the protein?
On 26 Mar 2017 14:24, "Saumyak Mukherjee" <mukherjee.saumyak50 at gmail.com>
> 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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