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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Jacopo,<br>
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I think you can easily solve your problem if you have a look at:<br>
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http://cp2k.berlios.de/manual/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT.html<br>
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Best regards,<br>
Pablo.<br>
<br>
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<strong style="font-weight: normal;">Pablo Campomanes </strong>
<p><br>
Tel:++41-(0)21-693-0326 <br>
Fax: ++41-(0)21-693-0320 <br>
Email: pablo.ca...@epfl.ch</p>
<p><br>
</p>
<p>Laboratory of Computational<br>
Chemistry and Biochemistry <br>
BCH 4118 EPF Lausanne<br>
CH-1015 Lausanne </p>
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<br>
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<div style="direction: ltr;" id="divRpF608227"><font color="#000000" face="Tahoma" size="2"><b>From:</b> cp...@googlegroups.com [cp...@googlegroups.com] on behalf of Jacopo Sgrignani [sgr...@gmail.com]<br>
<b>Sent:</b> Sunday, October 16, 2011 4:09 PM<br>
<b>To:</b> cp...@googlegroups.com<br>
<b>Subject:</b> [CP2K:3528] restraint dihedral<br>
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<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB">Dear All</span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB">I would like to know the best way to restrict a dihedral angle during a simulation.</span><span style="font-size: 10pt; font-family: Times;" lang="EN-GB"></span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB">Without any experience about this, I tried to use a fictitious Colvar putting two walls to define the space that the dihedral can freely explore. Then, the program asks for a
value of the SCALE variable during the metadynamics calculation, and I set this to 0.</span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB">However, I'm not sure that this is the correct solution to my problem.</span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB">Can somebody suggest me other solutions?</span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB">Thanks</span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-family: Arial; color: black;" lang="EN-GB">Jacopo</span></p>
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