[gmx-developers] Force Field validation

[Alexey Shvetsov]

В письме от 10 июня 2014 08:09:05 пользователь Justin Lemkul написал:
> On 6/10/14, 2:35 AM, Alexey Shvetsov wrote:
> > Hi all!
> > 
> > Are there some common GROMACS workflow to validate forcefields and/or
> > forcefields additions like glycam?
> > 
> > I have converted GLYCAM forcefield to gromacs format. However it has large
> > number of building blocks (~2.5k). GROMACS should have case sensetive
> > building block names to deal with it
> 
> The first thing I'd do is scan across the different molecules and do
> single-point energy evaluations in Gromacs and a known implementation,
> presumably Amber.  That should give a good indication that the parameters
> have been ported over correctly.
> 
> -Justin

Thats actulay what i wanna do. However it seems like very hard to check all 
building blocks and its combinations =\

-- 
Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru
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