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 : saumyakmukher...@gmail.com
smukher...@sscu.iisc.ernet.in
================================
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