[gmx-users] calculation of self energy of protein

Saumyak Mukherjee mukherjee.saumyak50 at gmail.com
Sun Mar 26 10:54:03 CEST 2017

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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