Testing Saddle Point on FES
janos... at googlemail.com
Sun Jun 19 23:04:05 UTC 2011
I'm searching a method, to check a saddle point on the FES. I have
information of the saddle point of the FES of some chemical reaction
based on metadynamics (BOMD, with 2-3 extended Lagrange scheme
colvars). I would like to make commitment analysis, that is testing,
whether some sample geometries with the saddle points colvar values,
with some random velocities, do lead to the the two basins with
approximately the same probability, or not.
I was told, that in some programs,(as CPMD) there is a feature for
this, which stops the trajectories if they reach predefined colvar
regions, and starts again from the saddle point, with new velocities.
Is there a feature like this in CP2K or is there anybody who made such
calculations, and know any more simple solution, than writing a script
which touches EXIT in case ... etc?
Thank you in advance,
More information about the CP2K-user