GROMACS version: 2018.1
I am doing umbrella sampling for peptide v/s ester system. My PMF plot is not converge after a particular com
distance.
GROMACS version: 2018.1
I am doing umbrella sampling for peptide v/s ester system. My PMF plot is not converge after a particular com
The plot looks pretty good, you may just need a bit more simulation time in each window to smooth it out, but all the values for ξ > 1.5 nm hover around zero, so I doubt you’ll see much of a functional difference in your outcome.