2011/1/20 Justin A. Lemkul <jalem...@vt.edu> > > > Qin Qiao wrote: > >> >> >> 2011/1/20 Justin A. Lemkul <jalem...@vt.edu <mailto:jalem...@vt.edu>> >> >> >> >> >> Qin Qiao wrote: >> >> Dear all, >> >> I would like to try a new forcefield in Gromacs 4.5.3. What >> should I do after I copied the ff to /share/gromacs/top >> directory? It seems the original FF.dat doesn't exist in 4.5.3.. >> Could you give me some help? >> >> >> pdb2gmx detects forcefield directories by searching for names that >> end in .ff, then looking in that directory for a "forcefield.doc" >> file that contains a brief description of the force field. >> >> -Justin >> >> >> Thanks. But I cannot find the new forcefield when I used pdb2gmx.. the >> folder of ff is named 'PACE.ff' >> > > It must also contain a forcefield.itp file to be recognized, and > ultimately, to work at all. I did a test of minimum requirements, and only > after I added a dummy forcefield.itp file to the test.ff subdirectory did > pdb2gmx recognize the new force field. > > -Justin > > >> There is an .itp file in the ff.. but it doesn't work.. strange.. is there any other possibility?
> >> Best, >> >> Qin >> >> >> -- ======================================== >> >> Justin A. Lemkul >> Ph.D. Candidate >> ICTAS Doctoral Scholar >> MILES-IGERT Trainee >> Department of Biochemistry >> Virginia Tech >> Blacksburg, VA >> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080 >> >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >> >> ======================================== >> -- gmx-users mailing list gmx-users@gromacs.org >> <mailto: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 >> <mailto:gmx-users-requ...@gromacs.org>. >> >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > 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 >
-- 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