dear all , I am new to ReMD simulations.And i done a trial run of 100 ps for 7 replicas . if i view the log file for output i get something like this for every replica for one of the replica the log file looks like this
Replica exchange at step 1000 time 2 Repl 0 <-> 1 dE = 6.793e+02 dpV = 0.000e+00 d = 6.793e+02 Repl ex 0 1 2 3 4 5 6 Repl pr .00 .00 .00 Replica exchange at step 2000 time 4 Repl ex 0 1 2 3 4 5 6 Repl pr .00 .00 .00 Replica exchange at step 3000 time 6 Repl 0 <-> 1 dE = 6.790e+02 dpV = 0.000e+00 d = 6.790e+02 Repl ex 0 1 2 3 4 5 6 Repl pr .00 .00 .00 Replica exchange at step 4000 time 8 Repl ex 0 1 2 3 4 5 6 Repl pr .00 .00 .00 Replica exchange at step 5000 time 10 Repl 0 <-> 1 dE = 6.874e+02 dpV = 0.000e+00 d = 6.874e+02 Repl ex 0 1 2 3 4 5 6 Repl pr .00 .00 .00 Replica exchange at step 6000 time 12 Repl ex 0 1 2 3 4 5 6 Repl pr .00 .00 .00 Replica exchange at step 7000 time 14 Repl 0 <-> 1 dE = 6.535e+02 dpV = 0.000e+00 d = 6.535e+02 Repl ex 0 1 2 3 4 5 6 Repl pr .00 .00 .00 i had attached only few lines of log file.can any one tel me how to understand the output. regards, sree.
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