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. 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 ? Thanks -- 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
