AMBER Archive (2005)

Subject: AMBER: Leap handling crystallographic waters

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Tue Nov 22 2005 - 07:44:57 CST


Dear Amber users,
    I have a question which might sound trivial but since I am using
crystallograohic waters in the simulation for the first time, I am
wondering how does solvateBox or solvateOct in Leap handle the
crystallographic waters.
    I intend to keep all the crystallographic waters in my simulations
so I would like to tell Leap that those waters are part of the "solute"...

Best
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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