Dear Shomesankar Bhunia,
> i am trying to derive RESP charge of raloxifene (pdbid-1err). I have
> optimized the geometry of raloxifene using GAMESS with the input generated
> from REd-vIII.5. tools.The GAMESS log file generated is of 88 MB in size.
> when i tried to derive RESP charges of this file with the corresponding
> .p2n file the terminal displays....
>
> ubuntu:~/RED-III.51-Tools-Files/working> perl RED-vIII.5.pl > ssb.log
> Use of uninitialized value $oksp in numeric eq (==) at RED-vIII.5.pl line
> 331.
> Use of uninitialized value $okf1 in numeric eq (==) at RED-vIII.5.pl line
> 335.
> Use of uninitialized value $okf1 in numeric ne (!=) at RED-vIII.5.pl line
> 339.
> Use of uninitialized value $okf2 in numeric ne (!=) at RED-vIII.5.pl line
> 339.
> Use of uninitialized value $ok3 in numeric eq (==) at RED-vIII.5.pl line
> 339.
> Use of uninitialized value $okr in numeric eq (==) at RED-vIII.5.pl line
> 342.
oh oh the code is ugly here... This is because the geometry
optimization output (the file Mol_red1.log) is not recognized.
Are you in the $CHR_TYP = "DEBUG" mode?
Do not use the DEBUG mode to generate your data.
Are you sure the geometry optimization ended correctly?
The log file must 1st end by "TERMINATED NORMALLY"
Then the minimum has to be found: "EQUILIBRIUM GEOMETRY LOCATED"
To check if the geometry optimization output is correct execute:
egrep "ENERGY=|TOTAL ENERGY =|TERMINATED NORMALLY|EQUILIBRIUM GEOMETRY
LOCATED" Mol_red1.log
is "EQUILIBRIUM GEOMETRY LOCATED" found? My guess is it is not found.
regards, Francois
> *while the log file of RED displays*
>
> ===========================================================================
> ======================= Single molecule ===========================
> The molecule TITLE is "MOLECULE"
> The TOTAL CHARGE value of the molecule is "0"
> The SPIN MULTIPLICITY value of the molecule is "1"
>
> ===========================================================================
>
> Unknown output detected !
> Invalid optimization OUTPUT !
>
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Received on Sat Sep 08 2012 - 23:30:04 PDT
