Free Energy calculation on part of the molecule

The approach for a relative free energy calculation is somewhat different.

You need to include dummy atoms in your coordinates and topology for the atoms that will “appear” in the course of the transformation, and manually edit the topology to include A- and B-states for any atom whose properties will change.

In the .mdp files, you do not use couple-moltype, couple-lambda0, or couple-lambda1. Those are only for absolute free energy calculations.

1 Like