On Tue, Jun 4, 2013 at 12:51 PM, suhani nagpal <suhani.nag...@gmail.com>wrote:
> Hi all ! > > well, I'm working on REMD with 96 replicas, with temperature range 280K to > 425.04K. > > The NVT equilibration works well and graphs plotted show almost the > required temperature after equilibration. > > Then, after 3 ns of remd run , the edr -> xvg files show initial > temperature atleast 40 -50 units up , and then gradually reduces to it's > temperature. > > for example > replica 0 has 280 temperature , for initial 40 ps, it shows temperature up > till 335K an then, decline. > Sounds like you're re-generating velocities, or mismatching input files. > > and around 21st to 22nd replica, the exchange probability is varying a lot > from 20% to 60%. > > so, my queries are > > how to resolve this temperature issue and why is the exchange probability > so abrupt at 21-22 replica ? > Can't say. Might even be real! Mark -- 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
