On Mon, Feb 09, 2015, Hannes Loeffler wrote:
>
> the invocation of antechamber below gives a somehwat unexpected
> result. I would have expected that sqm would get the coordinates from
> min.rst7 but instead gets those from ac.mol2. final.mol2 will have
> the coordinates from the restart file as expected.
I agree with your expectation. Try the patch in the attached file (untested!)
to see if that helps. (Basically, I just moved the additional file operations
before the charge calculation, rather than after it. At least, that's what
I tried to do....)
Thanks for the report.....dac
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Received on Mon Feb 09 2015 - 18:00:02 PST
