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/>

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