[CP2K-user] [CP2K:17045] Re: How to define dihedral units in MTD?

[Marcella Iannuzzi]

Hi 

no it is not possible, also because it is trivial to convert any output in 
your favourite units by post processing 
Regards
Marcella

On Wednesday, May 25, 2022 at 10:32:42 AM UTC+2 dy201... at gmail.com wrote:

> Hi everyone, 
>   I am recently learning MetaDynamics in CP2K and using alanine dipeptide 
> molecule as a testing example. The two Ramachandran dihedral angles  psi 
> and phi are defined as CVs, once the job is running, the output dihedral 
> are rad unit by default rather than degree, which ranges from 0 to pi rad. 
> So is there any way to change the output unit as degree, so as to output 
> value from -pi to pi? 
>  
> Best regard,
> Yue.
>

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