[gmx-users] OPLS with Water models

Jianhui Tian jianhuitian at gmail.com
Wed Apr 13 21:38:19 CEST 2011


This has been a long discussed question. But I am still not so clear after
reading some posts and papers.
What model should be used for OPLS-AA force field? Any consideration for the
choice? Is SPC/E a good one?

Michael shirts has said in
"Jorgensen's OPLS-AA (and more recent OPLS-AA/L) force fields were developed
almost completely with TIP4P water. "
Also, David van der spoel had a paper with  Erik Lindahl (JPCB 2003, 117,
11178-11187) confirming: "OPLS works better with TIP4P".

However, many simulations using OPLS with SPC or TIP3P.

Alan Wilter S. da Silva said in
http://lists.gromacs.org/pipermail/gmx-users/2003-February/004315.html that

"I did short tests with spce and I got a paper with Dr. der Spoel."
But I can not find any paper for OPLS-AA and SPC/E water.

Suggestions or references are welcomed.

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