[gmx-developers] single point energy for QM/MM.

Jeff Hammond jeff.science at gmail.com
Tue Dec 3 20:33:09 CET 2013

>>> I hope you need to call this function multiple times, otherwise the
>>> setup overhead is going to be enormous.
>> I guess that might not matter if we compare to the cost of the QM
>> calculation ;-)
> In general yes. But it depends on methods. Also seems like there are general
> o(N) methods. Like one proposed here

The unfortunate problem with O(N) is that it says nothing about the
coefficient :-)

For many QM/MM applications, one has not yet reached the crossover
where O(N) < O(N^3).  In any case, I imagine it's hard to get the DFT
energy evaluation in any QM code to take less than 1 second, so an MM
evaluation should not be the bottleneck.


> --
> Best Regards,
> Alexey 'Alexxy' Shvetsov
> Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, Gatchina,
> Russia
> Department of Molecular and Radiation Biophysics
> Gentoo Team Ru
> Gentoo Linux Dev
> mailto:alexxyum at gmail.com
> mailto:alexxy at gentoo.org
> mailto:alexxy at omrb.pnpi.spb.ru
> --
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Jeff Hammond
jeff.science at gmail.com

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