[gmx-users] Re: REMD analysis

[XAvier Periole]

Well use a regular plotting software and look at it or do some more elaborated operation in or out the software to estimate the overlap :))

On May 17, 2013, at 1:14 PM, bharat gupta <bharat.85.monu at gmail.com> wrote:

> Dear Sir,
> 
> I ran the REMD simulation with temp. distribution discussed in my last
> thread. Each replica was run for 50 ns
> 
> Replica exchange statistics
> Repl  24999 attempts, 12500 odd, 12499 even
> Repl  average probabilities:
> Repl     0    1    2    3    4    5    6    7    8    9   10   11   12
> Repl      .22  .19  .18  .16  .19  .21  .23  .25  .26  .29  .28  .28
> Repl  number of exchanges:
> Repl     0    1    2    3    4    5    6    7    8    9   10   11   12
> Repl     2661 2369 2296 2008 2360 2668 2866 3119 3234 3549 3469 3475
> Repl  average number of exchanges:
> Repl     0    1    2    3    4    5    6    7    8    9   10   11   12
> Repl      .21  .19  .18  .16  .19  .21  .23  .25  .26  .28  .28  .28
> 
> Now, how to find the potential energy overlap for each replica??.. I have
> obtained the pot. energy for each replica separately..
> 
> -- 
> Bharat
> -- 
> gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists