I also cannot get why not to just turn off the thermostat... If energy transfer phenomena are in focus, NVE is an ensemble of choice, no matter which relaxation constant is used for the T-coupling algorithm.
Dr. Vitaly V. Chaban Виталий Витальевич ЧАБАН On Sat, Oct 11, 2014 at 6:32 PM, Antonio Baptista <bapti...@itqb.unl.pt> wrote: > Then, run true NVE, for the reasons we already pointed. > > On Sat, 11 Oct 2014, Johnny Lu wrote: > >> For dynamics with correct rate and correct fluctuation. >> >> On Sat, Oct 11, 2014 at 8:09 AM, Dr. Vitaly Chaban <vvcha...@gmail.com> >> wrote: >> >>> what is it needed for? >>> >>> >>> >>> Dr. Vitaly V. Chaban >>> >>> Виталий Витальевич ЧАБАН >>> >>> >>> On Fri, Oct 10, 2014 at 7:41 PM, Johnny Lu <johnny.lu...@gmail.com> >>> wrote: >>> > Hi. >>> > >>> > Is it a good idea to mimic NVE by a NVT simulation with a large >>> temperature >>> > coupling time constant, to reduce the effect of the thermostat ? >>> > >>> > If I use V-rescale thermostat, what artifacts will the simulation get >>> > if >>> I >>> > use a large coupling time (say, 500 ps) and single precision gromacs ? >>> > >>> > Thank you. >>> > -- >>> > Gromacs Users mailing list >>> > >>> > * Please search the archive at >>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >>> posting! >>> > >>> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> > >>> > * For (un)subscribe requests visit >>> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >>> send a mail to gmx-users-requ...@gromacs.org. >>> -- >>> Gromacs Users mailing list >>> >>> * Please search the archive at >>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >>> posting! >>> >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >>> * For (un)subscribe requests visit >>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >>> send a mail to gmx-users-requ...@gromacs.org. >>> >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send >> a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
