Subject: Heating before Molecular Dynamics

From: "Jeffrey L. Nauss" <[email-masked]>
Date: Fri, 12 Apr 1996 14:56:01 -0400

When using CHARMM or AMBER for molecular dynamics, the system is usually
heated to the required temperature, ran in an equilibration period, and
only then is the actual production run.  However, in Discover, there is
no heating phase.  The system is instanteously heated to the required
temperature and equilibrated before the production phase.

Why the difference in the two approaches?  What is Discover doing
differently from CHARMM and AMBER so that a heating phase is not
required?

-- 
						Jeff Nauss

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*  UU    UU             Jeffrey L. Nauss, PhD                         *
*  UU    UU             Director, Molecular Modeling Services         *
*  UU    UU             Department of Chemistry                       *
*  UU    UU CCCCCCC     University of Cincinnati                      *
*   UU  UU CCCCCCCC     Cincinnati, OH 45221-0172                     *
*    UUUU CC                                                          *
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