If you are doing solvation in water, I would suggest not bothering
with expanded ensemble. I would just use standard molecular dynamics
at a range of lambda values. We have some information that it can be
useful with binding problems, but with solvation alone, you are
probably just fine running a
Dear Gromacs users,
I wanted to use expanded ensemble for calculating solvation free energy of a
drug molecule in the water based on "Ethanol solvation with expanded ensemble
in gromacs". in this example the integrator, t coupl, pcoupl, and
constraint-algorithm were set to md-vv, Nose-Hoover, M
