>From equation 5.3 page 88, I think rule 1 and 3 are equivalent if you convert the parameters.<br>I am sorry. What's the different between rule 1 and 3?<br>I think C6/C12 are used in rule 1 and sigma/epsilon are used in rule 3. But if you convert sigma/epsilon to C6/C12, these two should be equivalent.
<br>I am confused. Can I convert sigma/epsilon to C6/C12 if I want to use gmx force field instead of OPLS ?<br>Thanks.<br><br><div><span class="gmail_quote">On 7/15/07, <b class="gmail_sendername">David van der Spoel</b> <
<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">james zhang wrote:
<br>> I used rule 3 for ffopls rule 1 for ffgmx.<br>><br>please read the manual.these combination rules are not equivalent.<br><br>there is also combination rule 2, see 5.3.3<br>--<br>David.<br>________________________________________________________________________
<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755
<br><a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org</a> <a href="http://folding.bmc.uu.se">http://folding.bmc.uu.se</a><br>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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</div><br><br clear="all"><br>-- <br>Sincerely yours,<br>James Jianzhang<br>Department of Mechanical and Chemical Engineering <br>North Carolina Agricultural and Technical State University <br>1601 East Market Street <br>
Greensboro, NC 27411 <br><a href="mailto:jzhang@ncat.edu">jzhang@ncat.edu</a> or <a href="mailto:james.zhangj@gmail.com">james.zhangj@gmail.com</a><br><a href="http://www.ncat.edu/~jzhang">http://www.ncat.edu/~jzhang</a>