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.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
>
> ------------------------------
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo.scripps.edu
>
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Received on Sun Dec 14 2008 - 01:11:21 PST
