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<div>Hi, you can specify a BOND_ROTATION collective variable but to me is
some how easier to specify a TORSION coll var. In the TORSION colvar
you have to specify the 4 atoms that define the rotation you want to monitor
and calculate the Free energy.</div>
<div>Here is an example for rotation in butane around C2-C3 bond
:</div>
<div> </div>
<div>&FREE_ENERGY/&METADYN</div>
<div>WW 1.0000000000000000E-03<br />
DO_HILLS T<br />
LAGRANGE T<br />
</div>
<div>&METAVAR<br />
LAMBDA 1.5936014512255684E-02<br />
MASS 9.9999999999999982E+00<br />
SCALE 1.0000000000000001E-01<br />
COLVAR 1<br />
&END METAVAR<br />
</div>
<div> </div>
<div>in &SUBSYS section:</div>
<div>&COLVAR<br />
&TORSION<br />
ATOMS 1 2 3 4<br />
&END TORSION<br />
&END COLVAR<br />
</div>
<div> </div>
<div><br />
</div>
<div>Cheers,<br />
Petko</div>
</font></div>
<div><font size="2">=============================</font></div>
<div align="left"><font size="2">Assist. Prof. Dr. Petko St. Petkov <br />
Faculty of Chemistry and Pharmacy <br />
University of Sofia <br />
1126 Sofia, Bulgaria <br />
tel: +359 2 8161 433 </font><br />
website: <a
href="http://computationalcatalysis.eu/Joomla_1.6.1/index.php/assis-prof-dr-petko-st-petkov">
http://computationalcatalysis.eu</a></div>
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<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px;
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px"> -----Original
Message-----<br />
From: Sohag Biswas <so...@gmail.com><br />
To: cp...@googlegroups.com<br />
Date: Thu, 23 Apr 2015 16:12:30 +0530<br />
Subject: [CP2K:6398] Metadynamics for O-H bond rotation<br />
<br />
<div dir="ltr">
<div>
<div>
<div>Dear cp2k users, <br />
<br />
</div>
I have a very specific question. What kind of Collective Variables are
required to study the bond rotation in metadynamics simulations ? <br />
<br />
</div>
Thanks. <br />
<br />
<br />
</div>
</div>
<div> </div>
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