CHARMM Development Project
Posted By: 2new Which Solvation Model - 02/21/06 11:15 PM
Where can I find information on all of the different types of solvation models and the systems they work best with?

Thanks in advanced!
Posted By: lennart Re: Which Solvation Model - 02/22/06 07:48 AM
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.
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