Justin A. Lemkul wrote > > I don't know how complex the system is you're dealing with, but at this > point, > isn't it just far more straightforward to construct a rudimentary force > field > with a few atom types rather than rely on (slow) tabulated functions and > potential funny business to get the free energy code to work? >
Yes, well, I don't want to invent and validate a whole new forcefield, if that's what you mean. I would sooner write a BAR code from scratch than do that. Do you think the approach above won't work for some reason? Its unusual maybe to set a constraint to zero bond length in the pull code (which I think is the only way in GMX to set constraints between atoms in different molecules). But other than that, it looks straightforward. -- View this message in context: http://gromacs.5086.n6.nabble.com/BAR-calculations-with-tabulated-non-bonded-potentials-tp4993395p4994805.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
