| 11:47:12 AM PDT - Thu, May 3rd 2012 |
|
Hi Dalal,
This can be done with the file option. We just noticed that we forgot to document this clearly.
I assume you are using the 6.0 or 6.1 version.
Specify your geometry in angstroms in the geometry block
geometry
...
end
For large numbers of bq charges, use the bq block in your input file.
bq
load bq_charges
end
where bq_charges is your bq charges file. The name of this file is fixed.
The format is
bq x y z charge
...
Make sure the bq charges are in the same units as your geometry. I typically specify them both in angstroms.
Let me know if there are issues.
Best regards,
-Niri
niri.govind@pnnl.gov
|