Yes, I have read that part and still have no idea how can I do that. That part tells us how to transfer from the OPLS parameters Vi to RB potential in GROMOS force field Ci. Now what I have is phi and k for periodic potential. Is there any way I can get Ci for RB potential from phi and k in order to use OPLS force field?<br>
<br><div class="gmail_quote">On Fri, May 15, 2009 at 3:34 PM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
Please keep all Gromacs-related correspondence on the gmx-users list. That way, the discussion is archived for the later benefit of others, and you have a chance to reach a wider audience of individuals who may be able to help you.<br>
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That said, read the manual, section 4.2.12.<br>
<br>
-Justin<div><div></div><div class="h5"><br>
<br>
Yanmei Song wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Justin:<br>
<br>
If I have the parameters of GROMOS force field for the proper dihedral, which i think they are phi and k for function 1 for periodic type. I wanted to use OPLS force field. As far as I know in OPLS the dihedral was RB potential in fuction 3. So my question is do you know any method I can transfer this parameter to RB parameters? Or these two potentials have no connections? Thanks<br>
<br>
-- <br>
Yanmei Song<br>
Ph.D. Candidate<br>
Department of Chemical Engineering<br>
Arizona State University<br>
</blockquote>
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-- <br>
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<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
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</blockquote></div><br><br clear="all"><br>-- <br>Yanmei Song<br>Ph.D. Candidate<br>Department of Chemical Engineering<br>Arizona State University<br>