On Sat, Apr 13, 2013, James Starlight wrote:
>
> I'd like to use -q mopac flaq for charge assignment of my ligands.
> I have installed mopac7 with the exe files /usr/bin/run_mopac7
> in the antechamber's folder I've found mopac.sh where I've changed that
> paths. Unfortunatelly when I've tried to use mopac in antechamber I've
> obtained the error that mopac has not been installed.
We need more information: which version of antehcamber? What is the exact
antechamber command line, and the exact error message. (I don't see anything
error messages that contain "installed"....)
You'll probably have to do some debugging yourself here: we haven't used
mopac in many years, and the option to request it may have become stale. But
still, we need details about what you tried and what happened. Putting
mopac into /usr/bin may not work (I'm guesing the antechamber looks in
$AMBERHOME/bin. I don't remember ever having antehcamber using a file called
run_mopac7....I think "mopac.sh" has always been the entry point--certainly
amber/antechamber has never (at least officially) supported mopac7.
So: are you sure you need to do this? If sqm is causing problems, it might be
more productive to report those.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 15 2013 - 11:00:03 PDT
