AMBER Archive (2005)

Subject: AMBER: no thermostat versus very weak thermostat

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Thu Dec 01 2005 - 09:57:15 CST

As a follow up to my previous question,
 
   Running MD without a thermostat was just one idea...However I read
the amber 8 tutorials, which recommend instead of a fully switched off
thermostat, a very weak coupling...So, I was wondering how large may
tautp be for a very weak thermostat. In the manual, its written that
tautp should be somewhere between 1.0 and 5.0, so would a value of 5.0
be large enough for achieving a very weak coupling ??
 
   Thanks ...
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/>

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