[gmx-users] implicit solvent

[David van der Spoel]

On Thu, 2002-11-07 at 09:33, Erik Lindahl wrote:

> The lack of viscosity is both a feature and a problem; it makes some 
> large-scale motions occur 10-15 times faster, but this of course means 
> we cannot draw conclusions about timescales of the dynamics anymore. We 
> might have to include a stochastic integrator that adds some drag to 
> atoms exposed to the (implicit) solvent...
Being educated in the home of water simulations, I am obviously doubtful
toward implicit solvent... What does this say about all the protein
folding simulations in implicit solvent trying to estimate rate
constants? 

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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