[CP2K-user] [CP2K:20684] how to display force information on fixed atoms when doing MD

shumao zeng zsm22 at mails.tsinghua.edu.cn
Tue Sep 10 13:40:19 UTC 2024


I used cp2k to calculate molecular dynamics and fixed some atoms. As a 
result, I needed to output a force file, but I found that the forces on the 
fixed atoms were all 0. . . 

Can we set it somewhere in the input file so that it retains the 
information about the forces that fix the atoms?

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