I would like to recommend you to use antechamber in AmberTools. Mopac6 is
included in the package and you simply specify "-c bcc" to calculate am1-bcc
charges. For example antechamber -fi mol2 -fo mol2 -i input.mol2 -o
output.mol2 -c bcc
Best
Junmei
On Wed, Jun 25, 2008 at 5:09 PM, Dong Xu <d1xu.ucsd.edu> wrote:
> Hi,
>
> I downloaded and compiled antechamber-1.27 and noticed that divcon is
> replaced by mopac6. Could anyone let me know the procedure and command to
> calculate am1-bcc charges using antechamber and mopac?
>
> Thanks,
>
> -DX
>
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Received on Sun Jun 29 2008 - 06:07:15 PDT
