AMBER: Replica exchange

From: Austin B. Yongye <>
Date: Mon, 17 Jul 2006 08:31:09 -0400 (EDT)

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?


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Received on Wed Jul 19 2006 - 06:07:06 PDT
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