Re: [IMP-users] rmf trajectory

[Ben Webb <>]

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
--
                      https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle