Hi,
It turned out simpler than expected.
babel xyz.out -O xyz.inp
is giving me the desired last geometry in GAMESS input format.
I have manually gone to the last geom using wxMacMolPlt, saved is as
test.inp and compared it with that generated by babel.
they have identical coordinates. Rather babel gives values with 10 decimals
while wxMacMolPlt gives only 3, it may or may not be important based on
what we do with these coordinates.
thanks all for inputs.
vaibhav
On Tue, Apr 26, 2016 at 8:45 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
>
> babel -igamin xyz.out -igamin xyz.
> i
> np -f 22
>
>
> I don't know what kind of file xyz.out is, but I doubt that it's a GAMESS
> input.
>
> Try:
>
> obabel xyz.out -O xyz.inp -f 22 -ogamin
>
> Usually the ".out" format code is smart enough to figure out the kind of
> file you hand it.
>
> Best regards,
> -Geoff
>
--
With Regards.
Dr. Vaibhav A. Dixit, (M.S. and Ph.D.: NIPER, Postdoc: AstraZeneca, UK and
IISc, Bangalore)
Associate Professor,
Department of Pharmaceutical Chemistry,
School of Pharmacy & Technology Management,
SVKM's NMIMS,
Mukesh Patel Technology Park
Babulde, Bank of Tapi River,
Mumbai-Agra Road,
Shirpur, Dist. Dhule -425405
India.
Email: vaibhav.di...@nmims.edu
www.nmims.edu
http://pharmacy-shirpur.nmims.edu/faculty-and-research/faculty/dr-vaibhav-dixit/
+91-7709129400.
http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
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