Chinh Su,
> I saw all the example files with around 25
> atoms, is it the maximum number of atoms I should limit for each submitted
> input file?
When you want to derive RESP charges, you could have two main limits:
- that in the QM program;
as you use Gaussian see
http://www.gaussian.com/g_tech/g_ur/b_proglimits.htm
- that used in the fitting step.
We use an adapted RESP version by now (see
http://q4md-forcefieldtools.org/RED/resp/) and the boundaries (number
of constraints, no molecules etc..) for the fit have been pushed back.
Around 100 atoms for this type of complex is acceptable - when you use
HF or DFT; at least on our hardware ;-)
regards, Francois
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Received on Tue Oct 12 2010 - 01:00:06 PDT
