Previous Thread
Next Thread
Print Thread
Which Solvation Model
#9726 02/21/06 11:15 PM
Joined: Feb 2006
Posts: 2
2
2new Offline OP
Forum Member
OP Offline
Forum Member
2
Joined: Feb 2006
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!

Last edited by 2new; 02/22/06 12:12 AM.
Re: Which Solvation Model
2new #9727 02/22/06 07:48 AM
Joined: Sep 2003
Posts: 4,794
Likes: 2
Forum Member
Offline
Forum Member
Joined: Sep 2003
Posts: 4,794
Likes: 2
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

Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.4
(Release build 20200307)
Responsive Width:

PHP: 5.6.33-0+deb8u1 Page Time: 0.007s Queries: 18 (0.004s) Memory: 0.8928 MB (Peak: 0.9582 MB) Data Comp: Off Server Time: 2020-10-01 21:59:41 UTC
Valid HTML 5 and Valid CSS