[gmx-users] Counter ion and PME

[David van der Spoel]

Tsjerk Wassenaar wrote:
> Hi,
> 
> Personally, I rather add ions up to physiological salt concentration,
> in addition to counterions, which makes the equilibration quicker,
> also accounts for the presence of both positive and negative charges
> on the protein surface and, probably mainly due to the latter, has a
> stabilizing effect on the proteins in simulation.
> 
Not meaning to be cynical but where does this wisdom come from? It makes 
sense and most people will agree, but are you aware of any systematic tests?


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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