AMBER Archive (2005)

Subject: AMBER: RED and EP from GAMESS

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Fri Nov 18 2005 - 04:12:49 CST

Dear Amber users,
   I am trying to make RED II work with GAMESS and I managed to do it
until the last step (resp). So, the GAMESS job of calculating the EP
works fine but somehow the espot file that is created from the GAMESS
output looks strange (meaning is very short in comparison to all espot
files created with Gaussian) and the result is that all calculated
charges are 0.
   My guess is that RED has a problem in extracting the EP from the
GAMESS output. Has any of you encounter such a problem? If yes, I would
appreciate any advice.

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/>

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