2010/12/26 ms <deviceran...@gmail.com> > On 25/12/10 02:12, Qin Qiao wrote: >>> >>> Thanks a lot! >>>> >>>> It says Nose-hoover coupling generates the correct canonical ensemble, >>>> and >>>> that's the reason why I used it. I wonder whether v-rescale can also get >>>> the >>>> correct ensemble. Could you tell me? >>>> >>>> >>> As far as I know v-rescale should generate a correct ensemble. >>> >> > On 25/12/10 12:40, Qin Qiao wrote: > > I'm not sure, since actually kinetic energy should have fluctuation, and > the > > v-rescaling may suppress the fluctuation.. > > > > (PLEASE don't top post!!) > > Well, the thermostat author, who I happen to know, says it generates the > right ensemble. :) I'm not an expert so I can't say if it's true, but if you > like you can read the original papers, linked here: > > > http://sites.google.com/site/giovannibussi/Research/algorithms#TOC-A-stochastic-velocity-rescaling-the > > cheers, > > m. > > Thanks a lot!
Qin > -- > Massimo Sandal, Ph.D. > http://devicerandom.org > -- > 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 >
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