Hi, 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 http://lists.gromacs.org/pipermail/gmx-users/2002-July/002007.html "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. Thanks. Jianhui
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