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

[Alexey Shvetsov]

Erik Lindahl писал 03-12-2013 19:55:
> Hi,
> 
> On 03 Dec 2013, at 17:50, Berk Hess <hess at kth.se> wrote:
>> 
>> 
>> 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

http://www.freeon.org


> Cheers,
> 
> Erik

-- 
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