[CP2K-user] [CP2K:19872] Re: COLVAR for metaydnamics

[Marcella Iannuzzi]

Hi ..

In the COLVAR description you can define POINT as POINT / TYPE GEO_CENTER 
of a list of POINT / ATOMS and use POINT / WEIGHTS if the atoms in the list 
have different masses and you want to use the COM
Then depending on the specific COLVAR (for example the DISTANCE), the 
definition uses the list of POINTS 

Regards
Marcella

On Friday, February 2, 2024 at 8:46:09 AM UTC+1 bijayap... at gmail.com wrote:

> Dear all, 
> I'm trying to carryout a metadynamics simulation using COM-COM distance as 
> my collective variable for a dimeric system. 
> I have done metadynamics simulations previously, but the CV was bond 
> distance. 
> Can anyone please help me with defining COM-COM distance as CV for 
> metadynamics ?
> Thanking in advance. 
>

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