Hi, In Umbrella Sampling method, among mdp settings, there is a section where the pull code settings are defined in:
pull = umbrella: using a harmonic potential to pull As it is said that "with US the path of the permeating ion along thereaction coordinate is sampled using many discrete windows, whereas with SMD the ion is pulledalong this same reaction coordinate", I am on a doubt that how the pull code with a harmonic potential works here? I am little confused. Would you please giveme a hint to understand it? Thanks in advance. Your suggestionswould be appreciated . Sincerely, Shima -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
