On Fri, Dec 16, 2011, Crystal.CHIA-YU Ku wrote:
>
> When I used antechamber with mopac to do ligand charge calculation, the
> charge calculation failed because antechamber or mopac generated a keyword
> in the mopac.in, ANALYT, which stopped ligand charege calculation. I am
> wondering if someone knows how to let antechamber or mopac not to generate
> the keyword ANALYT so the whole charge calculation can continue. Or, how
> can I start charge calculation with the file mopac.in after I remove the
> keyword inside? I use Amber 11 and MOPAC 2009, and I attach the error
> message as your reference. Any suggestion is highly appreciated!
You can use the "-ek" flag to antechamber to control the keywords it gives to
mopac. Type "antechamber -help" for info.
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Received on Fri Dec 16 2011 - 18:30:03 PST
