hello:
back to charge problems for md after a long way elsewhere, may i ask
whether a solution has been proposed to calculate resp charges with
free software, such as gamess-us, orca, dalton, nwchem, to say a few
that i have? my present situation (government has withhold any
financial contribution to our 1584-born academy) is such that i can
not afford expensive software, having to self financing my research,
thus concentrating my money on what is absolutely needed, such as the
bill for electrons. In addition, i found that recently-devised
software has gained much in speed even in respect to commercial
software: with orca i could satisfactorily simulate cd spectra (paper
on PlosOne) at a speed unimaginable a couple of years ago.
thanks
francesco pietra
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Received on Sun Jul 04 2010 - 08:30:03 PDT
