[CP2K-user] [CP2K:18603] How to control the biasing energy ?

Mrinmoy Mandal mrinmoymandal143 at gmail.com
Mon Apr 3 19:48:35 UTC 2023


Hello CP2K users,

I need a better convergence that's why I move to the TTMetaD simulations. I 
want to study the proton transfer between N atom  and three HNO3 molecule. 
In this case I applied two CVs based on COORDINATION. 
CV1 followed by N atom and  H atoms from three HNO3 molecules, while CV2 
between three H atoms and all (nine) oxygen atoms.  
 During the simulation biasing energy is moving towards the higher region . 
How to control this situation? Here is my CVs and biasing energy plot.

CV1: COORDINATION GROUPA=N  GROUPB=H1,H2,H3 R_0=1.3
CV2:  COORDINATION GROUPA=H1,H2,H3 GROUPB= O1,O2,O3,O4,O5,O6,O7,O8,O9 
R_0=1.2

Best,
Mrinmoy

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