AMBER Archive (2005)

Subject: Re: AMBER: No exchange among replicas in REMD!

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Sun Dec 18 2005 - 20:22:48 CST

another good thing to do is to histogram the
potential energies from each temperature and
make sure that they overlap.

Adrian E. Roitberg wrote:

>Adding to carlos' comments.
>An easy way to figure out if your run is ok besides the T spacing, is to
>simply make it smaller between replicas.
>try 30K or so amd see if you get exchanges.
>There is no set rule on how often to exchange, but the literature shows
>ranges between 50fs and 100 ps., for no particular reason.
>5-10ps works all right in our hands.
>adrian
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