Hi Justin In my flamol.rtp file that I create in my force field order CHARMM27
Greetings Lara ----- Ursprüngliche Message ----- Von: Justin A. Lemkul <jalem...@vt.edu> An: Lara Bunte <lara.bu...@yahoo.de>; Discussion list for GROMACS users <gmx-users@gromacs.org> CC: Gesendet: 20:32 Montag, 14.Mai 2012 Betreff: Re: [gmx-users] Atom Names or Atom Types in the force field paramerization On 5/14/12 2:27 PM, Lara Bunte wrote: > Hello > > I saw that in my force field parametrization I wrote the atom names and not > the atom types in the blocks like bonds, angles and so on. > In what file? > > Could this be a problem? Should I write the atom types in the blocks? > That depends on the answer to the question posed above, but likely if you specified something you shouldn't have, there would have been a fatal error somewhere along the way. The requirement of every file is exact, so there's no room for the Gromacs programs to interpret what might or might not be present. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/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/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
