Justin, All the directives are correct. Chris just mistyped saying >>> [ molecules ] >>> CIP 3
instead of [ moleculetype ] CIP 3 that I orginally send him. He can't know how many CIPs I have in my system because I didn't send him this section. :) Vitaly On Sun, Jan 24, 2010 at 8:39 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Vitaly V. Chaban wrote: >>> >>> There's your problem (although in a different manner than I thought). >>> If you have, for example, 3 solutes, then you should have >>> >>> [ molecules ] >>> CIP 3 >>> >>> -NOT- >>> >>> [ molecules ] >>> CIP 1 >> >> Of course, the number of moleules in .top and .gro files coincides. >> Otherwise, one would have had immediate crash. >> CIP 3 -> [ moleculetype ] ! >> > > [molecules] is a different directive than [moleculetype]. Under > [moleculetype] you find the name of the molecule and the number of > exclusions, not the number of molecules. Do you have only one solute? If > so, then it cannot be the first molecule in the system, given the atom > numbers in the crash you reported before. Is everything in the [molecules] > directive in the same order as your coordinate file? Did grompp give any > atom type mismatch warnings? > > -Justin > -- 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/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/mailing_lists/users.php