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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
