[CP2K:3101] Re: Extracting Meta-forces

Teodoro Laino teodor... at gmail.com
Sat Feb 12 23:13:26 CET 2011


As of now, that's not possible.
Teo

On Feb 12, 2011, at 9:28 PM, Ali wrote:

> 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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