On Wed, Apr 21, 2010, Alex Boncheff wrote:
>
> I'm trying to calculate the partial atomic charges for molecules to
> be inputted into antechamber for conversion into prep files. Normally
> I would use the MOPAC6 that's present with AmberTools1.2 but I need
> something that can process more than 200 atomic centres. Using '-fi
> mopout' flags on both the .out and .arc files that result from MOPAC2009
> calculations does not work. Any advice?
First, you could update to the current version of AmberTools, which no longer
uses mopac6. Getting bcc charges to use mopac2009 would require some
programming work, since I don't think(?) the input and output formats are the
same for mopac6 and mopac2009.
...dac
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Received on Wed Apr 21 2010 - 10:30:06 PDT
