GROMACS version: 2023.3
GROMACS modification: No
Dear gmx users,
In free energy calculation, most literature uses a set of orientational restraints (one distance, two angles, three torsions), but I was wondering if multiple sets could be used.
Kind regards,
Yes, absolutely. The free energy, in general, is defined with respect to a set of coordinates – most of the times called collective variables (CV) or reaction coordinates. It is in your interest to keep this set as small as possible, as the higher the dimension of the CVs the harder it is to sample properly the associated phase space. Many times, especially in complex biological phenomena like protein folding/unfolding, many CVs are required to depict decently a change of state.
But maybe I misunderstood your question. What do you mean specifically? If the same free energy can be calculated with respect to a different sets of coordinate?