<div dir="ltr">Thank you very much sir. <br><br>On Thursday, April 23, 2015 at 4:34:48 PM UTC+5:30, petkov wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
<div><font style="font-family:Arial;font-size:10pt">
<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" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fcomputationalcatalysis.eu%2FJoomla_1.6.1%2Findex.php%2Fassis-prof-dr-petko-st-petkov\46sa\75D\46sntz\0751\46usg\75AFQjCNEJepiO9ori8k1EJhtJDwmIwLXenw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fcomputationalcatalysis.eu%2FJoomla_1.6.1%2Findex.php%2Fassis-prof-dr-petko-st-petkov\46sa\75D\46sntz\0751\46usg\75AFQjCNEJepiO9ori8k1EJhtJDwmIwLXenw';return true;">
http://computationalcatalysis.<wbr>eu</a></div>
<div align="left">==============================<wbr>=</div>
<div><br>
 </div>
<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 <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RHm-7UV-d3gJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">soh...@gmail.com</a>><br>
To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="RHm-7UV-d3gJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a><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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</blockquote>

</blockquote></div>