[gmx-users] PMF decompostion

Salman Zarrini salman.zarrini at gmail.com
Fri Dec 2 23:16:57 CET 2016

Dear gromacs user,

I was wondering if something has been already implemented in gromacs to
make possible the potential of mean force (PMF) decomposition into the van
der waals and electrostatic energies?

Would you please also let me know if the desolvation energy originated from
protein-water or in my case solid surface-water interaction, will be taken
into account automatically when one calculates the PMF in aqueous solution
in gromacs?


Salman Zarrini

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