[CP2K-user] [CP2K:17027] How to define dihedral units in MTD?

D Y dy201546008 at gmail.com
Wed May 25 08:32:42 UTC 2022


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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