[gmx-users] How to generate intermediates for alchemy mutation

Jagannath Mondal jmondal.backup at gmail.com
Mon Feb 15 21:27:22 CET 2016

Dear Users
  I want to compute the relative free energy for mutating one residue of a
protein to another one using free energy perturbations as implemented in
gromacs. I wanted to know how I can generate the starting configurations of
the intermediate lambda values. Is there any interpolation scheme within
gromacs that will let me generate the intermediate structures.

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