Hi,<br><br>This has been a long discussed question. But I am still not so clear after reading some posts and papers.<br>What model should be used for OPLS-AA force field? Any consideration for the choice? Is SPC/E a good one?<br>
<br>Michael shirts has said in <a href="http://lists.gromacs.org/pipermail/gmx-users/2002-July/002007.html">http://lists.gromacs.org/pipermail/gmx-users/2002-July/002007.html</a><br>"Jorgensen's OPLS-AA (and more recent OPLS-AA/L) force fields were developed almost completely with TIP4P water. "<br>
Also, David van der spoel had a paper with Erik Lindahl (JPCB 2003, 117, 11178-11187) confirming: "OPLS works better with TIP4P".<br><br>However, many simulations using OPLS with SPC or TIP3P. <br><br>Alan Wilter S. da Silva said in <a href="http://lists.gromacs.org/pipermail/gmx-users/2003-February/004315.html">http://lists.gromacs.org/pipermail/gmx-users/2003-February/004315.html</a> that<br>
<pre>"I did short tests with spce and I got a paper with Dr. der Spoel." <br>But I can not find any paper for OPLS-AA and SPC/E water.<br><br>Suggestions or references are welcomed.<br>Thanks.<br><br>Jianhui<br>
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