Dear Francois,
I am running GAMESS to generate the log file of raloxifene.
previously i was making blunder regarding the input process in gamess.
According to your suggestions and the tutorials provided by you i am now
running the job. Let the GAMESS job get finished. If there is a problem i
will send you my GAMESS output file. Thanks in advance.
On Tue, Sep 11, 2012 at 1:21 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Shomesankar Bhunia,
>
> > 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.
>
> So you might have a problem of SCF convergence: search for:
> ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
>
> do you get "DENSITY CONVERGED" just after?
>
> or send your GAMESS output to my personal email address...
>
> regards, Francois
>
>
> > 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.plline
> >> > 339.
> >> > Use of uninitialized value $okr in numeric eq (==) at RED-vIII.5.plline
> >> > 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 Tue Sep 11 2012 - 04:00:04 PDT
