[gmx-users] restarting a replica exchange simulations
sarbani_c84 at rediffmail.com
Fri Jan 30 12:20:22 CET 2009
I had previously ran a replica exchange molecular dynamics simulation for 10ns. There
were 17 ".tpr" input files for 17 replicas at 17 different temperatures.
However, the run had stopped and now I need to restart it. I had generated 17 ".tpr"
files for the rest of the simulation left, using the command "tpbconv", that is usually used for
generating ".tpr" file to restart a "md" run.
Then again I gave the command for "mdrun" using "replex" option such that the input
files are the 17 new restart ".tpr " files.
Is this the right way to restart the replica exchange molecular dynamics simulation? Will the
trajectories of the 17 replicas start from the point inteneed and perform replica exchange as
per the command?
Any suggestion will be of great help.
Thanks in advance.
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