Dear Grimacs users, I did use the equation:Ti=T0*ek*i to generate a temperature distribution, after a 2-ns REMD, I check the md.log file. I find the average exchange ratio for each replica is poor. the average exchange ratio is as below
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 the temperature distribution: 270.00 272.84 275.77 278.79 281.91 285.12 288.43 291.84 295.36 299.00 302.75 306.61 310.60 314.72 318.97 323.36 327.89 332.56 337.39 342.38 347.52 352.83 358.32 363.98 369.82 375.86 382.09 388.51 395.15 401.99 409.05 416.33 423.84 431.59 439.58 447.81 456.29 465.04 474.05 483.34 492.92 502.78 512.96 523.45 534.28 545.46. the temperature is reasonable, but the acceptance ratio is far from 0.2-0.3. So I get a another temperature distribution with the website:http://origami.phys.rpi.edu/racc/rate_of_acceptance.php <http://origami.phys.rpi.edu/racc/rate_of_acceptance.php> ,the average exchange ratio still is less than 0.05. I really do not know how to improve the situation. What should I do in the next step? How should I improve such a low exchange ratio? best regards, Ouyang -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
