On 3/28/17 3:51 PM, Julian wrote:
I ran ReplicaExchange on multiple CPU's with MPI and have all the rmfs and logs in the output dir. I would like to recreate the simulation trajectory in a single rmf in the order that the conformations were scored. Is there a way to dig that order information out of the log files somehow?
I don't understand what you're trying to do. Each replica is a single trajectory (and they all run simultaneously). During replica exchange the temperatures (not coordinates) of replicas are potentially swapped; there's information on the swaps in the stat_replica file. But if you just want a single trajectory, I would probably just pick that of the lowest temperature replica.
Ben -- ben@salilab.org https://salilab.org/~ben/ "It is a capital mistake to theorize before one has data." - Sir Arthur Conan Doyle