2010/4/28 João Henriques <joao.henriques.32353.gmail.com>:
> It's really confusing. This leads me to suspect that
> the file size is prohibitive, but if that's the case why isn't there
> anything written about this on the manual or something. Since I have
> 99 atoms and I'm calculating the esp with B3LYP/Gen (6-31G(d) and
> LANL2TZ(f)) with SCF=Tight, Pop(MK,ReadRadii,Full) and
> IOp(6/33=2,6/41=10,6/42=17) I might have too much points too compute
> with resp... But again I'm just guessing!
Hi, it is indeed intriguing, what compilers are you using for
AmberTools? Knowing the kind of compilers might help developers
tracking down the issues.
Best,
--
Mengjuei
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Received on Wed Apr 28 2010 - 19:00:04 PDT
