---------- Forwarded message ----------
From: Sajeewa Pemasinghe <sajeewasp.gmail.com>
Date: Wed, Aug 15, 2012 at 2:12 PM
Subject: meaning of "tolerance" in REMD
To: AMBER Mailing List <amber.ambermd.org>
Hi all,
Could someone please correct me if I am wrong with the following
interpretation of "tolerance" in REMD (I am using
http://folding.bmc.uu.se/remd/index.php to generate my REMD temeperatures)
Tolerance in REMD refers to
"The upperbound in the change of bond lengths in any two successive
snapshots. So if there is a greater change in bond lengths the program will
give an error because it exceeds the accepted upperbound (i.e.tolerance).
If I am using a lower time step I can use a lower tolerance"
Am I correct with the above statement. Please correct me if I am wrong.
Thank you (expecting a quick reply to go forward with my simulation)
Sajeewa Dewage
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Received on Thu Aug 16 2012 - 11:30:03 PDT
