NBFIXes haven't been used in charmm for a long time (1998), although current versions still read topologies containing those records. Perhaps you should reparameterize your molecule with a more current version? (Or start with the coordinate file and use pdb2gmx with the converted ff). The only thing I can think of if you really need to do it is to create new atom types. As far as I know, gromacs only supports 1 set of vdw coefficients and a 1-4 pair.
On 2012-04-30 01:30:59PM -0700, Ricardo O. S. Soares wrote: > Hello GMX users, > > does anyone that dealt with Charmm before knows how to translate the NBFIX > section into a Gromacs ff format? After convertion from KCal to KJ, does it > go into [pairtypes]? > I see that it concerns to corrections in LJ interactions, however the charmm > documentation seems a bit unclear to me. > > Thanks again, > Ricardo. > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- ================================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | KAUL 752A Genetics, Div. of Research | 705 South 20th Street [email protected] | Birmingham AL 35294-4461 (205) 690-0808 | ================================================================== -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
