AMBER Archive (2005)

Subject: AMBER: constant pressure vs. constant volume heating

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Tue Nov 29 2005 - 12:50:39 CST

Dear ambers,

   I have had many times a question in my mind when doing equilibrations
on periodic systems with explicit waters (PME). In the amber manual it
is recommended to do the heating step (first step of equilibration) at
constant volume rather than constant pressure....However, I have used
both ways and the systems that I worked on equilibrated properly in both
cases.
   So, I was wondering about the background of this recommendation in
the amber manual (page 98 under NTB). Could somebody explain in few
words why it is recommended to do the heating step at constant volume?

Best wishes
vlad 

-- 

          Dr. Vlad Cojocaru
          EML Research gGmbH
          Molecular and Cellular Modeling Group
          Villa Bosch
          Schloss-Wolfsbrunnenweg 33
          69118 Heidelberg
          Germany
          Phone: +49-6221-533266
          Fax: +49-6221-533298
          e-mail: Vlad.Cojocaru_at_eml-r.villa-bosch.de
          <mailto:Vlad.Cojocaru_at_eml-r.villa-bosch.de>
          Additional info: my home page
          <http://projects.villa-bosch.de/mcm/people/cojocaru/>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu