AMBER Archive (2005)

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

From: Adrian E. Roitberg (roitberg_at_qtp.ufl.edu)
Date: Sun Dec 18 2005 - 17:16:22 CST

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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