Dear Sanjib,
> I am working on carbon nanotube. It is about
> 100 angstrom long and contains 984 atoms. Now I want to assign atom type
> 'CA' and charge '0.0' to each and every carbon atom. As per my knowledge,
> it can be done in xleap unit editor after uploading the molecule in xleap
> and then selecting all atoms. But it will be very huge task as this
> molecule contains around 1000 atoms. Therefore I want to know if there is
> any other way to assign atom type and charges to all atoms so that I can do
> this job little easily.
You could use PyRED at R.E.D. Server Dev...
Chemical equivalencing & atom typing for carbon nanotubes is very
robust in PyRED from our tests...
(I do not think Antechamber handle these cases)
Obviously there are limits at R.E.D. Server Dev.
http://q4md-forcefieldtools.org/REDServer-Development/faq.php#17
but these limits can be postponed and the different options of OPT_Calc
in the System.config file can also help
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/System.config
i.e. OPT_Calc = On2
See also the METHOD_OPTCALC, BASSET_OPTCALC, METHOD_MEPCALC &
BASSET_MEPCALC keyword
better using the last version of Gaussian here; so creating a private
account...
regards, Francois
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Thu Jul 09 2015 - 02:00:03 PDT
