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 - 11:33:44 CST

sorry for this second, but i am not sure that the message was send

indeed

I have changed the name of the files and the program start but also stops immediately with the message

 ---------------------------
                      * Welcome to R.E.D. III *
                         RESP ESP charge Derive
                  http://q4md-forcefieldtools.org/RED/

                         CHARGE TYPE = RESP-A1
                      ---------------------------

  ===========================================================================
  ======================= Single molecule ===========================
         The molecule TITLE is "Acetate"
                The TOTAL CHARGE value of the molecule is "-1"
              The SPIN MULTIPLICITY value of the molecule is "1"
  ===========================================================================

                    * Selected optimization output *
                                GAUSSIAN
                      Invalid optimization OUTPUT !

the log file came from gaussian 03.

I have also changed the variable $OPT_Calc = "On" to "Off". If i keep $OPT_Calc = "On", i obtained the error
message

                      ---------------------------
                      * Welcome to R.E.D. III *
                         RESP ESP charge Derive
                  http://q4md-forcefieldtools.org/RED/

                         CHARGE TYPE = RESP-A1
                      ---------------------------

  ===========================================================================
  ======================= Single molecule ===========================
         The molecule TITLE is "Acetate"
                The TOTAL CHARGE value of the molecule is "-1"
              The SPIN MULTIPLICITY value of the molecule is "1"
  ===========================================================================

                     * 1 conformation(s) selected *

                               WARNING:
                  A 2nd column of atom names is detected
        This 2nd column will be used in the PDB (& Tripos) file(s)

                               WARNING:
         No three atom based re-orientation found in the P2N file
     Re-orientation will be done according to the GAUSSIAN Algorithm!

                        * Selected QM Software *
                                GAUSSIAN

                         * Software checking *
           gaussian [ NOT FOUND ]
           resp [ NOT FOUND ]

what is wrong ?

stefane

>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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