AMBER Archive (2008)

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

From: Jifeng Wang (wangjf_at_gmail.com)
Date: Fri Dec 12 2008 - 10:50:56 CST

Hi, Stephane, did you change the file name?
For g03 output file: *.log > Mol_red1.log
For the p2n file: *.p2n > Mol_red1.p2n

Hope it helps.

On Fri, Dec 12, 2008 at 11:41 AM, ABEL Stephane 175950 <Stephane.ABEL_at_cea.fr
> wrote:

> 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
>
> ------------------------------
>
> Stéphane Abel, PhD
> CEA Saclay DSV/IBITEC-S/SB2SM
> 91191 Saclay, FRANCE
> website: http://www.st-abel.com
>
> ------------------------------
>
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