Dear Francois,
Sorry for late reply. Yes the geometry optimization output is not ok. I am
not getting anything when i type
egrep "ENERGY=|TOTAL ENERGY =|TERMINATED NORMALLY|EQUILIBRIUM GEOMETRY
LOCATED" Mol_red1.log
Its not a problem with RED-vIII.5 tools. I am working on GAMESS to solve
the issue. Thanks for the help.
On Sun, Sep 9, 2012 at 2:02 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> 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.plline
> > 331.
> > Use of uninitialized value $okf1 in numeric eq (==) at RED-vIII.5.plline
> > 335.
> > Use of uninitialized value $okf1 in numeric ne (!=) at RED-vIII.5.plline
> > 339.
> > Use of uninitialized value $okf2 in numeric ne (!=) at RED-vIII.5.plline
> > 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 Mon Sep 10 2012 - 13:00:04 PDT
