<br /><br /><span>On 05/03/11, <b class="name">Sai Pooja </b> <saipooja@gmail.com> wrote:</span><blockquote cite="mid:AANLkTimyPZHD8m42ZEZY-++__FV2Ls9Tby9MzBVguioD@mail.gmail.com" class="iwcQuote" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;" type="cite"><div class="mimepart text html"><div>Hi,</div>
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<div>In Manual 4.5.3, the potential for dihedral restraints is the following:</div>
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<div>Phi* = (Phi - Phi0)MOD 2Pi</div>
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<div>Where Phi is the instantaneous dihedral and Phi0 is the reference dihedral. And the MOD2Pi, I assume, ensures a difference <2Pi.</div>
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<div>The Potential is: V=0.5*K*(Phi* - Phi0 -deltaPhi)**2 for all Phi* > deltaPhi and so on ...</div>
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<div>I am just confused if this is just a typo? Why are we subtracting Phi0 TWICE??</div></div></blockquote><br />There's an outstanding Redmine issue on this topic - <a href="http://redmine.gromacs.org/issues/597">http://redmine.gromacs.org/issues/597</a>. Please contribute anything useful.<br /><br />Mark