[CP2K:2300] how to set COMVEL-TOL

Teodoro Laino teodor... at gmail.com
Fri Sep 25 10:25:46 UTC 2009

I was not able to find any COMVEL keyword. Maybe you meant  COMVEL_TOL 

If a keyword has not a unit of measure it accepts atomic units (unless 
explicitly defined in the text of the keyword specification).
COMVEL_TOL has not unit defined therefore it is assumed to be in atomic 

Anyway I just added a default unit for COMVEL_TOL and this allows you to 
specify the unit you like more for velocity. It's in the CVS.


Dong wrote:
> Hi all,
> I want to subtract the velocity of COM in the MD simulations.
> I found COMVEL keyword. what is the default unit of this keyword ?
> thanks.
> Liu
> >

More information about the CP2K-user mailing list