[gmx-users] Hamiltonian replica exchange with umbrella sampling

[Maria Kalimeri]

Hi,

I have come to understand that this might be doable with the newest gromacs
versions 5.x (and without plumed).

Can someone verify this? And if yes would he/she be so kind as to provide a
sample .mdp file demonstrating how the pull code and the free energy code
are communicating to succeed this?

This "restraint-lambdas" option seems to be the best candidate for the
solution and although I understand its purpose in the context of alchemical
calculations, I can't figure out a way to use it in an umbrella sampling
simulation.

Best
Maria