[gmx-users] scale interactions between two groups of atoms

Deng, Nanjie ndeng at pace.edu
Mon Dec 17 22:22:34 CET 2018

Dear Gromacs experts,

In Gromacs, is there some way to scale the pairwise nonbonded interactions between two sets of atoms by some lambda value and compute the associated free energy change? The two groups of atoms are on two molecules.

CHARMM has the BLOCK utility that can do this but it's unclear if the module is still working. So I am wondering if Gromacs has implemented the same functionality.


Nanjie Deng

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