Justin, thank you. In fact I am worried about the cross coupling terms which apper i the functional form of COMPASS and CVFF.
As far as I know in GROMACS there are no such terms, so I am asking if there might be a solution to include these by editing .itp, nb.itp, bon.itp, .rtp, etc, without the need to modify the gromacs CODE. Andrei On Wed, Jun 2, 2010 at 2:23 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Andrei Neamtu wrote: >> >> Dear all, >> >> does anyone know if it is possible to somehow use COMPASS or CVFF >> forcefields in Gromacs? >> > > You can probably implement just about anything by creating the right files > (.itp, nb.itp, bon.itp, .rtp, etc). Quite a bit of work, but not too > conceptually difficult. Whether or not there need to be changes to the > source code to accommodate new force fields may be another issue. > > -Justin > >> Thanks, >> Andrei > > -- > ======================================== > > 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-us...@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 > -- 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
