[CP2K-user] [CP2K:18564] Problem with meta-dynamic simulation

Himangshu Pratim Bhattacharyya unihimangshu at gmail.com
Tue Mar 21 07:13:59 UTC 2023

Dear developers and users of CP2K

I am carrying out a metadynamic simulation with the collective variable, *CV1
=  O-O bond formation process*, and *CV2=  proton transfer reaction*. For
my simulation both processes are not seen distinctly. only for CV1, I found
the continuous with two peaks. However, along CV2,  I have not seen any
contour for the reaction dynamics? The plots have been attached here for
your reference.

Further, can anyone kindly help me out in answering the following questions

*1) How to choose the reference values for metadynamic simulation?*

*2) How to choose NN and ND values for metadynamic simulation? Current case
I consider NN and ND values 8 and 12 respectively.*

*3) Does the FES depend upon the run time of simulation?*

I hope the developers and users of CP2K will be kind enough to help me out.

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