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

Sohag Biswas soha... at gmail.com
Fri Apr 24 09:16:44 CEST 2015


Thank you very much sir. 

On Thursday, April 23, 2015 at 4:34:48 PM UTC+5:30, petkov wrote:
>
>  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 <soh... at gmail.com <javascript:>>
> To: cp... at googlegroups.com <javascript:>
> 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. 
>
>
>  
>   
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