Hi all,
I am currently trying to speed up my simulations using Hamiltonian
Replica Exchange MD. Some papers suggested to use multiple copies of one
replica, for example 5 replicas with the physical parameters, in order
to enhance the sampling. Has this already been implemented in AMBER somehow?
As far as I understand, having multiple copies with similar parameters
will just result in 100% exchange rates between these states, therefore
not really enhancing anything.
Thanks a lot in advance and best wishes,
Richard
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Received on Tue Jun 22 2021 - 07:00:02 PDT
