[CP2K-user] [CP2K:20739] Setting up time dependent MM partial charges

[mayank...@gmail.com]

Hi,

I have a solute-solvent in which the solute is excited via external 
radiation and I track the resultant solvent dynamics due to evolution of 
the electronic density on the solute (~100 atoms). A simple and 
cost-effective way for mimicing this process is to transform the evolving 
electronic density into time-dependent partial atomic charges on the solute 
at a suitable timestep \delta_t (~25 a.u.)

The current implementation I have is:

1) setting the partial charges in cp2k input at t=n*\delta_t (n=0,1,2..)
2) running cp2k simulation for t+\delta_t 
3) stop cp2k run 
4) update the input file for MM charges for t+(n+1)*\delta_t
5) redo 2) until the simulation is done

The main issue here is that I have to keep on running and stopping cp2k at 
every 5 steps to update the MM charges, which is a significant overhead on 
the calculation cost. Is there a more efficient way to do so within the 
cp2k output?

Best Regards,
Mayank

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