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

Petko Petkov oh... at chem.uni-sofia.bg
Thu Apr 23 11:03:52 UTC 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 :

WW     1.0000000000000000E-03
       DO_HILLS  T
       LAGRANGE  T
         LAMBDA     1.5936014512255684E-02
         MASS     9.9999999999999982E+00
         SCALE     1.0000000000000001E-01
         COLVAR  1

in &SUBSYS section:
         ATOMS  1 2 3 4



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 


-----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 

For more options, visit 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.htm>

More information about the CP2K-user mailing list