Dear Sir, I repeated the simulation again for 25 replicas with the following temp. distribution .
280 289.1 298.5 308.2 318.2 328.6 339.3 350.3 361.7 373.5 385.6 398.1 411.1 424.4 438.3 452.5 467.2 482.4 498.1 514.3 531.0 548.3 566.1 584.5 603.5 623.2 The output of md.log file is :- 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 13 14 15 16 17 18 19 20 21 22 23 24 25 Repl .63 .63 .62 .62 .61 .61 .60 .60 .59 .59 .58 .59 .59 .60 .60 .61 .62 .62 .63 .64 .64 .65 .65 .66 .66 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 Repl 7822 7752 7816 7760 7639 7628 7511 7442 7375 7332 7312 7424 7408 7410 7522 7559 7684 7697 7878 7927 7917 8073 8151 8208 8266 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 Repl .63 .62 .63 .62 .61 .61 .60 .60 .59 .59 .58 .59 .59 .59 .60 .60 .61 .62 .63 .63 .63 .65 .65 .66 .66 The average acceptance ration is around 0.6 which is still high. The link for replica_temp,replica_index : https://www.dropbox.com/s/c7soajnwc3uww8j/replica_temp.png https://www.dropbox.com/s/wvx82m4c6cnsfit/replica_index.png The temp files look better but the index file looks weird ... Do i need to experiment with the gap difference in order to get the required ration of 0.2-0.3 ?? There is some problem with the .mdp file settings?? -- Bharat -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists