new release of avogadro 0.8.6 very nicely working in windows xp
environment,
Thanks! It is good to hear success, since we also get strange crash
reports.
i am basically chemical crystallographer, I would like to import
powder diffraction cif files or cif files from the ICSD database to
the avogadro software, avogadro software didn’t accept the cif file.
Please send us the CIF file which is rejected, or any other file which
doesn’t import into Avogadro. CIF is particularly difficult, so there
are probably still bugs.
I would like to calculate energy as well as frequencies for the
inorganic molecules sucha V2O5 and other oxide materials, how can
perform uisng Avogadro.
is it possible in avagodro or I will go GAMESS or Gaussion or other
softwares.
Well, you will need to use GAMESS or MOPAC or Gaussian to calculate
frequencies or quantum mechanical properties.
any change of incorporate or link the executables of GAMESS or other
molecular dynamics / mechanics proram with Avogadro.
Avogadro will not include such executables. Our belief is that
different chemists will want to use different programs. So we would
like to work with as many programs as possible and let you choose
which to use. In the final 1.0 release, due in a few weeks, you should
be able to run Gaussian, GAMESS, or MOPAC from inside Avogadro. This
works to some degree now on Mac and Linux, and we are testing on
Windows.
You should be able to obtain a copy of GAMESS for Windows:
http://www.msg.ameslab.gov/GAMESS/download.html
If there are other programs you desire, please let us know.
Best regards,
-Geoff
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/