Dear Dr. Case,
I appreciate your suggestion so much. I got the output of ligand charge
successfully, with your suggestion.
Sincerely,
Crystal
On Fri, Dec 16, 2011 at 6:26 PM, case <case.biomaps.rutgers.edu> wrote:
> 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 Thu Dec 22 2011 - 15:00:05 PST
