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