On Tue, Nov 22, 2005, Lorna Stimson wrote:
>
> I saw other people with similar errors who hadnt used the addAtomTypes
> command, but as the excerpt from my file (below) shows i have done
> this.
>
> >From my xleap command file:
>
> > addAtomTypes {
> > { "HW" "H" "sp3" }
> > { "OW" "O" "sp3 "}
> > }
Do you have the "> " characters at the beginning of these lines? That may
confusing the program. If that doesn't help, you could source
$AMBERHOME/leap/lib/solvents.cmd (instead of putting the water stuff in your
file), and see if that has an effect.
....good luck...dac
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Received on Tue Nov 22 2005 - 16:53:00 PST
