Extracting Meta-forces

Ali rnalo... at gmail.com
Sat Feb 12 21:28:09 CET 2011


Dear Teo,

Thanks. I just of something and wanted to run it by you. During the
metadynamics simulation, one could get the total force on each atom
(which would include the potential due to the external bias). Could
one then do an ENERGY_FORCE calculation and extract the forces from
there and subtract from the forces during the metadynamics calculation
to get the contribution from the meta forces? Would there be an issue
with the extrapolator during the MD?

Ali

On Feb 12, 1:53 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Alim
>
> that's not possible. Although in the COLVAR file you have the forces acting on the COLVAR.
> Refer to the input reference for any clarification.
>
> Teo
>
> On Feb 12, 2011, at 1:49 PM, Ali wrote:
>
> > Dear CP2K Users,
>
> > I'd like to debug a particular CV that I am working on and was
> > wondering if there is an *easy* way to print out the forces
> > exclusively due to the meta-forces(not the total force on each
> > particle) during a metadynamics simulation. It doesn't look like there
> > is something in the manual that will allow for me to do this - but I'd
> > be happy to be corrected on this.
>
> > Thanks in advance.
>
> > Ali
>
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