GROMACS version: 2018
GROMACS modification: No
Dear all,
I have a small question. When decreasing vdw interactions (soft core) in free energy calculations, do we decrease only sigma, or both epsilon and sigma to zero?
Best,
Dmitrii
GROMACS version: 2018
GROMACS modification: No
Dear all,
I have a small question. When decreasing vdw interactions (soft core) in free energy calculations, do we decrease only sigma, or both epsilon and sigma to zero?
Best,
Dmitrii