Patrick,
This is not related to your problem as Stephane already answered to
your problem.
Please, look at the bug fixes available at the R.E.D. home page as new
features/corrections were added for the tutorial, Ante_R.E.D.-III.1 &
RED-vIII.1. In particular, if one wishes to use the last version of
GAMESS-US (January 2009). Those corrections were just added...
regards, Francois
> Hi mailing list,
>
> I am generating RESP charges using AnteRED to create G03 input files
> and RED-vIII to finally process the G03 output. The RED-vIII.1.pl stops
> execution:
>
> ---------------------------
> * Welcome to R.E.D. III.1 *
> RESP ESP charge Derive
> http://q4md-forcefieldtools.org/RED/
>
> CHARGE TYPE = RESP-A1
> ---------------------------
> To be used in agreement with the R.E.D.-III tools license.
> ---------------------------
> Date: Tue Feb 10 14:10:22 GMT 2009
> Machine: xxxxx.xxxxx.xxxxx.xx.xxx
> ---------------------------
> Number of cpu(s) used in the QM jobs(s): 1
> ---------------------------
>
> * Operating system *
> Linux xxxx.xxxxxx.xxxxxxx.xx.xxx 2.6.9-42.0.10.ELsmp #1 SMP Fri Feb 16
> 17:13:42 EST 2007 x86_64 x86_64 x86_64 GNU/Linux
>
> ===========================================================================
> ======================= Single molecule ===========================
> The molecule TITLE is "o,o-dichlorophenyl-2-aminopyridyl-ether"
> The TOTAL CHARGE value of the molecule is "0"
> The SPIN MULTIPLICITY value of the molecule is "1"
> ===========================================================================
>
> * Selected optimization output *
> GAUSSIAN
> Optimization OUTPUT looks nice !
>
> * 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 *
> g03 [ OK ]
> resp [ OK ]
>
>
> The Scratch directory for Gaussian is not defined!
> Define the $GAUSS_SCRDIR variable in your SHELL.
>
> ERROR: Problem with the QM Scratch directory.
>
> Does anyone know how to set the QM scratch directory? I am using a
> 'generic university cluster installation' of Gaussian03 and I don't
> have access to any of the G03 login files. However, looking at the
> actual output files would suggest that my scratch directory points
> towards tmp.
>
> Any suggestions?
> Thanks, Patrick
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Received on Wed Feb 11 2009 - 01:19:20 PST
