AMBER Archive (2005)

Subject: Re: AMBER: Replica Exchange

From: Carlos Simmerling (carlos.simmerling_at_stonybrook.edu)
Date: Thu Jul 07 2005 - 08:43:17 CDT

there is a sample input in test/rem.

The replica exchange in Amber isn't set up to work in series, it
uses MPI and runs all of the replica simulations at once.
You should be able to use scripts to set up a version in
series using normal MD and doing the exchange calculation
outside of Amber. You'd have to create those yourself, though.
carlos

Anthony Cruz wrote:

>I want to know if the replica exchange could be run in serie in one processor
>also issomeone know where I can find a example of a replica exchange
>simulation.
>
>Thank you.
>Anthony
>

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