AMBER Archive (2008)

Subject: AMBER: RESP charge derivation using the Ante_R.E.D. and R.E.D. III programs... problems

From: ABEL Stephane 175950 (Stephane.ABEL_at_cea.fr)
Date: Fri Dec 12 2008 - 10:41:19 CST

hi Amber user

I post this message in this mailing since Ante_R.E.D. and R.E.D. III programs are used by the amber communoty

I am currently doing the tutorial for resp derivation Ante_R.E.D. and R.E.D. III programs

I obtained the optimized geometry with gaussian 03 and the p2n files for acetate and Methylammonium. Now I would like to compute the resp charge for this molecules with R.E.D. III

as describe in the tutorial I have changed some parameters in p2n files and I did the command

perl RED-vIII.pl > RED-vIII.log for this 2 molecules but I obtained a error "ERROR: The initial P2N file can not be found" how to do with RED-vIII.pl and p2n is not clear in the tutorial

thanks in advance for your help
 
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Stéphane Abel, PhD
CEA Saclay DSV/IBITEC-S/SB2SM
91191 Saclay, FRANCE
website: http://www.st-abel.com

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