Dear AMBER users,
I am trying to perform REMD simulation of a peptide and water
over the temperature range 274-480K distributed among 40 replicas. I want
to ask if I have only 16 processors then can I perform REMD simulation for
the 40 replicas not simulating all of the replicas at a time but in three
steps i.e. if i simulate first 16 replicas followed by next 16 replicas and
finally the last 8 replicas. Will it cause any difference while analysing
the results ( regarding the exchange criteria ) in comparision to those
obtained from REMD simulation of all the replicas at a time ( i.e.when 40
replica is simulated at 40 processors )?
Thanking you.
Sincerely
Gargi Borgohain.
IIT Guwahati.
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Received on Wed Sep 26 2012 - 23:00:03 PDT
