<div>My problem has solved. Finally I realized that my calculation is wrong.</div>
<div>Thank you so much!<br> </div>
<div><span class="gmail_quote">On 7/15/07, <b class="gmail_sendername">james zhang</b> <<a href="mailto:james.zhangj@gmail.com">james.zhangj@gmail.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">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.
<div><span class="e" id="q_113ca79931cd8fb2_1"><br><br>
<div><span class="gmail_quote">On 7/15/07, <b class="gmail_sendername">David van der Spoel</b> < <a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se
</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0pt 0pt 0pt 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid">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 onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:spoel@xray.bmc.uu.se" target="_blank">
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<div><span class="e" id="q_113ca79931cd8fb2_2">-- <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 onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:jzhang@ncat.edu" target="_blank">jzhang@ncat.edu</a> or <a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:james.zhangj@gmail.com" target="_blank">
james.zhangj@gmail.com</a><br><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.ncat.edu/~jzhang" target="_blank">http://www.ncat.edu/~jzhang</a> </span></div></blockquote></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>