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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