[CP2K-user] want to print distance between 2 atoms, during MTD run
Yang Liu
3304... at qq.com
Thu Oct 10 08:27:46 UTC 2019
dear CP2K users,
recently I'm learning metadynamics, during MTD run, I used CN of 2 atoms
as CV, now I want to print the distance between these 2 atoms, how can I do
it? here's my input about print, could you please help me correct it? and
where can I find this distance data after MTD run?
&MOTION
&MD
ENSEMBLE NVT
STEPS 500000
TIMESTEP 0.8
TEMPERATURE 1173.0
TEMP_TOL 100
...
&PRINT
&TRAJECTORY
&EACH
MD 1
&END
&END
&STRUCTURE_DATA
&EACH
MD 1
&END
DISTANCE 55 79
&END
thank you so much!
Yang
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