[CP2K:6398] Metadynamics for O-H bond rotation
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 :
> WW 1.0000000000000000E-03
> DO_HILLS T
> LAGRANGE T
> LAMBDA 1.5936014512255684E-02
> MASS 9.9999999999999982E+00
> SCALE 1.0000000000000001E-01
> COLVAR 1
> &END METAVAR
> in &SUBSYS section:
> ATOMS 1 2 3 4
> &END TORSION
> &END COLVAR
> 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-----
> 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 ?
> 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
> 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...
More information about the CP2K-user