Hi Justin By "broken" do you mean split at the edge of the periodic box? If so then yes.
Gavin Justin A. Lemkul wrote: > > > Gavin Melaugh wrote: >> Hi >> >> I have installed the new version of gromacs and so far I only use it as >> a check when running grompp as it gnerates more information about cut >> off charge group radii etc. >> For a system of 256 hexane molecules in a cubic box I get the following >> error. >> >> WARNING 1 [file pbc.mdp]: >> The sum of the two largest charge group radii (5.231524) is larger >> than >> rlist (1.700000) >> >> This doesn't even make sense since my as system itself fits in a 3.2 nm >> cubic box. I am pretty sure my topology is correct. I have seen on the >> mailing list that there have been problems with this but they have all >> been for bigger molecules. >> > > Are any of the molecules broken? That was the exact case just a > couple of days ago: > > http://lists.gromacs.org/pipermail/gmx-users/2011-January/057980.html > > -Justin > >> Gavin >> > -- 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
