[gmx-users] Analyse REMD

[YanhuaOuyang]

Hi, I have run a REMD, which including 46 replicas. I searched how to analyze my REMD statistics, but I am still confused how to analyze my result; how to generate a continuous a energy distribution curve; how to deal with 46 .log files. It seems so complicated.

one of my md.log file is as below:
Replica exchange at step 998000 time 1996.00000
Repl 18 <-> 19  dE_term =  1.690e+01 (kT)
Repl ex  0    1    2    3    4 x  5    6 x  7    8 x  9   10   11   12   13   14   15   16   17   18   19   20   21   22   23   24   25   26   27   28   29   30   31   32   33   34   35   36   37   38   39   40   41   42   43   44   45
Repl pr   .01       .17       .03       1.0       1.0       .00       .00       .01       .00       .00       .00       .00       .00       .00       .00       .00       .00       .00       .00       .00       .00       .00       .00

Replica exchange statistics
Repl  499 attempts, 250 odd, 249 even
Repl  average probabilities:
Repl     0    1    2    3    4    5    6    7    8    9   10   11   12   13   14   15   16   17   18   19   20   21   22   23   24   25   26   27   28   29   30   31   32   33   34   35   36   37   38   39   40   41   42   43   44   45
Repl      .07  .08  .05  .05  .06  .06  .06  .06  .06  .05  .05  .04  .03  .05  .03  .03  .03  .01  .03  .02  .04  .02  .02  .02  .01  .02  .02  .01  .01  .01  .01  .01  .01  .01  .01  .02  .01  .01  .02  .00  .02  .00  .02  .02  .01
Repl  number of exchanges:
Repl     0    1    2    3    4    5    6    7    8    9   10   11   12   13   14   15   16   17   18   19   20   21   22   23   24   25   26   27   28   29   30   31   32   33   34   35   36   37   38   39   40   41   42   43   44   45
Repl       14   20   13   12   16   14   15   17   14   15    9   12    8   13    7    5    7    2    5    6   10    6    4    6    2    5    3    1    6    3    3    3    2    3    4    5    2    3    4    2    4    2    4    4    3
Repl  average number of exchanges:
Repl     0    1    2    3    4    5    6    7    8    9   10   11   12   13   14   15   16   17   18   19   20   21   22   23   24   25   26   27   28   29   30   31   32   33   34   35   36   37   38   39   40   41   42   43   44   45
Repl      .06  .08  .05  .05  .06  .06  .06  .07  .06  .06  .04  .05  .03  .05  .03  .02  .03  .01  .02  .02  .04  .02  .02  .02  .01  .02  .01  .00  .02  .01  .01  .01  .01  .01  .02  .02  .01  .01  .02  .01  .02  .01  .02  .02  .01
 I wonder whether the result is ideal, do I need to optimize my temperature distribution.

Best regards
ouyang