| 3:49:53 PM PDT - Tue, Oct 29th 2013 |
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Hi,
To do this supply the bq charges as follows in the input file
bq
load bqchargesfile
end
where bqchargesfile is a file in the run directory.
The format of the file is
bq x y z charge
...
Make sure you don't use symmetry and use the nocenter option for the geometry block.
This should allow you to calculate the electrostatic effects on a system due to a background field of charges.
Hope this helps.
Best,
-Niri
niri.govind@pnl.gov
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