| 1:05:29 AM PDT - Fri, May 2nd 2014 |
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Hi Huub,
I'm doing some housekeeping for the directly-linked interface of ChemShell/NWChem. I see the problem - yes the QM/MM models can have thousands of BQ centres.
Currently the forces are written to file, which is fine though there is a loss of accuracy with rounding, and it is a bit overly cumbersome as a write/read process.
It would be good if storing in the RTDB was perhaps optional, e.g. assuming some RTDB keyword is set, instead of writing to output? Or if the accuracy in the output could be set through an RTDB keyword?
What kind of limit on size do you assume for data stored in the RTDB? I guess this determines what can/cannot be stored there but I have no idea of the limits.
Thanks
Andy
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