[CP2K-user] Can I call cp2k in some specific steps during all-atom molecular dynamics

xy li lxxy... at 163.com
Fri Apr 23 02:07:15 UTC 2021


Dear cp2k users
Hi,I am a new user of cp2k.And I'm wondering whether can I select some 
steps to call cp2k in calculating QM, and in the other steps I still use 
GROMACS to perform all-atom molecular dynamics.
Because I may only have interests in the electron quantities in some 
steps,and performing cp2k calculation may take lots of time.

Thank you so much for your time and I would really appreciate any 
comments/help on this.
kind regards
lxy
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