[CP2K-user] [CP2K:21261] How to Fix Bond Lengths Using SHAKE in CP2K?
Planck
rajg.chnk at gmail.com
Thu Mar 6 08:46:42 UTC 2025
I am trying to run a CP2K molecular dynamics simulation where specific bond
lengths should remain fixed. Based on the documentation, SHAKE should be
used, but I keep encountering errors when defining it under &CONSTRAINT or
&MD.
Here is my attempt:
```
CopyEdit
&MOTION
&CONSTRAINT
&SHAKE
ATOMS 1 2
TYPE BOND
&END SHAKE
&END CONSTRAINT
&END MOTION
```
However, CP2K returns an error:
``` unknown subsection SHAKE of section CONSTRAINT```
I also tried defining SHAKE within &MD, but CP2K does not recognize that
either.
What is the correct way to fix bond lengths using SHAKE in CP2K? If SHAKE
is not supported in the latest versions, what alternative approach should I
use?
Thank you for any suggestion and help
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