On Thu, Apr 4, 2013 at 10:17 AM, Nikunj Maheshwari <nixcrazyfor...@gmail.com > wrote:
> Thanks for that link. > I have used it, but it only takes system size properties. It doesn't take > the potential energy values at all. > Actually it does, inasmuch as it uses parameters fitted to observed energy values, which you'd know from reading the abstract of the cited paper ;-). > I am looking if someone has used any alternate for temperature spacing > generation? > Not sure what you're asking for. But you could try the REMD how-to guide in <shameless plug>http://pubs.acs.org/doi/abs/10.1021/ct800016r</shameless plug>, or the works of DA Kofke or UHE Hansmann will likely be instructive. Mark On Thu, Apr 4, 2013 at 1:16 PM, rama david <ramadavidgr...@gmail.com> wrote: > > > Dear > > > > http://folding.bmc.uu.se/remd/ this may help you. > > > > > > With best regards > > > > > > On Thu, Apr 4, 2013 at 11:43 AM, Nikunj Maheshwari < > > nixcrazyfor...@gmail.com > > > wrote: > > > > > Dear all, > > > > > > We are stuck at the last stage of running a successful REMD. > > > We have obtained average potential energy by fitting the energy values > > from > > > initial MD. > > > We want to get the temperature spacing for 72 replicas, starting from > > 280K. > > > We have gone through numerous papers, but none of them explain clearly > > how > > > they got the spacing values. > > > Is there any equation/formula/web utility which gives the spacing? > > > > > > Any help will be highly appreciated. > > > > > > Thank you. > > > Nikunj & Suhani > > > -- > > > 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 > > > -- > 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