[gmx-users] implicit solvent

David van der Spoel spoel at xray.bmc.uu.se
Thu Nov 7 11:49:53 CET 2002

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

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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