Thanks With Regards Kavya
On Tue, May 10, 2011 at 5:32 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Kavyashree M wrote: > >> Dear users, >> >> I wanted to know when DEFINE = -DFLEXIBLE has to be used. >> its given in the manual that it has to be used when we require flexible >> water instead of rigid waters, so if I am using tip4p water model and >> OPLSAA force field, and i use DFLEXIBLE option in EM and not in >> position MD, is there anything wrong? Kindly clarify my confusion. >> >> > Flexible water should be only really be used during EM and not MD. All the > water models included in Gromacs were designed to be rigid. Using "define = > -DFLEXIBLE" helps EM proceed a bit further, but is not appropriate for > running MD. > > -Justin > > > Thanking you >> With Regards >> Kavya >> >> > -- > ======================================== > > 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
