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

[Mrinmoy Mandal]

Hello CP2K users,

I need a better convergence that's why I moved to the TTMetaD simulations. 
I want to study the proton transfer between N atom  and three HNO3 
molecules. 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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/4e4897e6-bc13-479b-b5e8-0ca8de8fc97fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230403/8685b350/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 123a.png
Type: image/png
Size: 31537 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230403/8685b350/attachment-0001.png>