Mixed Hamiltonian Simulation

[farzaneh sarrami]

Hi Cp2k professionals,

I want to do Mixed Hamiltonian Simulation for reduced and oxidised state (Ab initio-MD) I know it can be done in Cp2k but I don't know how?

I am using this equation with coupling parameter (which can change from 0 to 1) 

I really appreciate if you can give me practical advices to do this.

Farzaneh

[Patrick Gono]

Dear Farzaneh,

Unfortunately, the mixing equation does not display for me. I can only assume it represents linear mixing like this: H = lambda * H2 + (1 - lambda) * H1.

In case it does, please find attached the input file for a mixed Hamiltonian molecular dynamics simulation with different charges. The file input.inp will, upon submitting it as the input file, include input.inc twice, each version with the appropriate charge (defaulted to 0 in one case, equal to 1 in the other). I hope that you can adapt this input to your needs.

Yours sincerely,

Patrick Gono

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