[gmx-users] OPLS with Water models
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
"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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