Hi Sara, NPT also requires a routine for temperature coupling. What makes you wonder about the suitability of v-rescale for that? If you check the mdp files from tutorial stuff, you'll probably encounter the v-rescale method used in the NpT simulations.
Cheers, Tsjerk On Sep 18, 2012 7:12 AM, "mohammad agha" <mra...@yahoo.com> wrote: Dear Gromacs Users, I have doubt about temperature bath coupling (v-rescale). I use this method (v-rescale) for my system, and my system is NPT ensemble. Has it problem? is v-rescale just used for NVT ensemble or it doesn't have restriction? Please help me. Thank you in advance Best Regards Sara -- 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
