[CP2K-user] [CP2K:20739] Setting up time dependent MM partial charges
mayank...@gmail.com
mayank.dodia at gmail.com
Thu Oct 3 03:25:18 UTC 2024
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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