On Fri, Jan 14, 2011 at 3:58 AM, Rossen Apostolov <ros...@kth.se> wrote: > Hi, >> >> I get this error when I try to run mdrun-gpu with a forcefield that >> has GROMOS interaction types: >> >> Fatal error: OpenMM does not support (some) of the provided >> interaction type(s) (G96Angle). >> >> Maybe it's possible to run a short simulation on a small system and >> not encounter the missing interactions? I don't know enough about how >> the forcefields work to know whether that would get past the error. >> >> -Keith >> > > I doesn't matter whether the simulation is short or the system small. You > can exclude certain interaction types from the FF but then you'll end up > with a most likely meaningless model. > > Rossen
Thank you, but I think you missed the point of my question. I was only trying to understand why Francesco might get output that is "full of NaN" instead of an error. -Keith >>> >>> Rossen >>> -- >>> 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 >>> > > -- > 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 > -- 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