[CP2K:6398] Metadynamics for O-H bond rotation

Petko Petkov oh... at chem.uni-sofia.bg
Thu Apr 23 13:03:52 CEST 2015


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.
Here is an example for rotation in butane around  C2-C3 bond :

&FREE_ENERGY/&METADYN
WW     1.0000000000000000E-03
       DO_HILLS  T
       LAGRANGE  T
&METAVAR
         LAMBDA     1.5936014512255684E-02
         MASS     9.9999999999999982E+00
         SCALE     1.0000000000000001E-01
         COLVAR  1
       &END METAVAR

in &SUBSYS section:
&COLVAR
       &TORSION
         ATOMS  1 2 3 4
       &END TORSION
     &END COLVAR


Cheers,
Petko

=============================

Assist. Prof. Dr. Petko St. Petkov  

Faculty of Chemistry and Pharmacy 

University of Sofia  

1126 Sofia, Bulgaria  

tel: +359 2 8161 433

website: http://computationalcatalysis.eu 
[http://computationalcatalysis.eu/Joomla_1.6.1/index.php/assis-prof-dr-petko-st-petkov]

===============================


-----Original Message-----

From: Sohag Biswas <soha... at gmail.com>

To: cp... at googlegroups.com

Date: Thu, 23 Apr 2015 16:12:30 +0530

Subject: [CP2K:6398] Metadynamics for O-H bond rotation




Dear cp2k users,I have a very specific question. What kind of  Collective 
Variables are required to study the bond rotation in metadynamics 
simulations ?Thanks.




-- 

You received this message because you are subscribed to the Google Groups 
"cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an 
email to cp2k+uns... at googlegroups.com 
[mailto:cp2k+uns... at googlegroups.com].

To post to this group, send email to cp... at googlegroups.com 
[mailto:cp... at googlegroups.com].

Visit this group at http://groups.google.com/group/cp2k 
[http://groups.google.com/group/cp2k].

For more options, visit https://groups.google.com/d/optout 
[https://groups.google.com/d/optout].
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150423/6f3967f3/attachment.html>


More information about the CP2K-user mailing list