[gmx-users] Re: REMD analysis

[bharat gupta]

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