dear all ,<br>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<br>for one of the replica the log file looks like this <br>
<br>Replica exchange at step 1000 time 2<br>Repl 0 <-> 1 dE = 6.793e+02 dpV = 0.000e+00 d = 6.793e+02<br>Repl ex 0 1 2 3 4 5 6<br>Repl pr .00 .00 .00 <br>Replica exchange at step 2000 time 4<br>
Repl ex 0 1 2 3 4 5 6<br>Repl pr .00 .00 .00<br>Replica exchange at step 3000 time 6<br>Repl 0 <-> 1 dE = 6.790e+02 dpV = 0.000e+00 d = 6.790e+02<br>Repl ex 0 1 2 3 4 5 6<br>
Repl pr .00 .00 .00 <br>Replica exchange at step 4000 time 8<br>Repl ex 0 1 2 3 4 5 6<br>Repl pr .00 .00 .00<br>Replica exchange at step 5000 time 10<br>Repl 0 <-> 1 dE = 6.874e+02 dpV = 0.000e+00 d = 6.874e+02<br>
Repl ex 0 1 2 3 4 5 6<br>Repl pr .00 .00 .00 <br>Replica exchange at step 6000 time 12<br>Repl ex 0 1 2 3 4 5 6<br>Repl pr .00 .00 .00<br>Replica exchange at step 7000 time 14<br>
Repl 0 <-> 1 dE = 6.535e+02 dpV = 0.000e+00 d = 6.535e+02<br>Repl ex 0 1 2 3 4 5 6<br>Repl pr .00 .00 .00 <br><br>i had attached only few lines of log file.can any one tel me how to understand the output.<br>
<br>regards,<br>sree.<br>