AMBER Archive (2008)

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

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Fri Dec 12 2008 - 11:14:05 CST

Quoting Jifeng Wang <wangjf_at_gmail.com>:

Thanks Jifeng for answering...

A new mailing list is now available for q4md force field tools.
See the new "Help" icon @ the R.E.D. Home page...
See http://lists.q4md-forcefieldtools.org/ as well.

More generally, we will release more tools/data from
http://q4md-forcefieldtools.org/ beginning of 2009.

regards, Francois

> 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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>

           F.-Y. Dupradeau
                 ---
http://q4md-forcefieldtools.org/FyD/

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