On Tue, Apr 9, 2013 at 8:29 AM, Shine A <[email protected]> wrote: > Respected sir, > > I successfully completed REMD simulation. Now I am > struggling with analysis part. Here how I select the global minimum from > replica? Can you give some suggestions about the analysis part?
Doing a simulation is useless until you have thought about what you want to observe from it. Only then can you design the simulation so it might show what you want to observe - or go do something more profitable if it won't be possible to observe! Constructing a free energy surface from the structures in a single ensemble is straightforward (e.g. Baumketner & Shea papers), and that the simulation was REMD is immaterial. Mark > -- > gmx-users mailing list [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
