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#9726 - 02/21/06 06:15 PM Which Solvation Model
2new Offline
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Registered: 02/21/06
Posts: 2
Where can I find information on all of the different types of solvation models and the systems they work best with?

Thanks in advanced!

Edited by 2new (02/21/06 07:12 PM)

#9727 - 02/22/06 02:48 AM Re: Which Solvation Model [Re: 2new]
lennart Online   content

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Registered: 09/25/03
Posts: 4761
Loc: ~ 59N, 15E
There are the explicit water models (TIP3P,TIP4P, SPC, SPC/E) + some other solvents, and a number of implicit models which you can get information about by searching the CHARMM documentation (cd ~charmm/doc; grep -i solvation *.doc).
As to which model works best with which system you have to read the primary literature and form your own opinion. There are a couple of relatively recent comparisons of some of the existing models, eg
Feig, M., and Brooks, I., Charles L (2004). Recent advances in the development and application of implicit solvent models in biomolecule simulations. Curr Op Struct Biol 14, 217-224.
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden


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