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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