AMBER Archive (2006)

Subject: AMBER: Replica exchange

From: Austin B. Yongye (ayongye_at_chem.uga.edu)
Date: Mon Jul 17 2006 - 07:31:09 CDT

Dear amber users,
I am running some replica exchange simulations and split between two options:

Is it better to
1. Equilibrate a single structure in a solvent to a particular temperature
eg 300K and then generate the replicas from this point with different
target temperatures, irest=1, ntx=5, etc?

2. Start with all the replicas at 0K and give each replica a different
target temperature, irest=0, ntx=1, etc?

Thanks,
austin-

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