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I am running a CP2K NVT molecular dynamics simulation and want to apply an angle constraint between three atoms. In my previous simulations, I used a bond constraint between two atoms, and it was easy to obtain the constraint force by multiplying the output Lagrange multiplier with the constrained bond length. However, I am not sure how to calculate the constraint force when I have an angle constraint instead of a bond constraint.

Can anyone suggest a way to obtain the constraint force for an angle constraint in CP2K NVT MD simulation? Any help would be greatly appreciated. Thanks in advance!

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  • $\begingroup$ I gave my +1 long ago, but since it has been more than 6 months, is there any update you can provide us? Are you still urgently or actively in need of an answer to this question? Please let us know! $\endgroup$ Commented Dec 1, 2023 at 17:47
  • $\begingroup$ @NikeDattani I think CP2K prints the free energy if I used Umbrella Sampling instead. But it seems that with constraint dynamics, the process of calculating free energy for non-trivial collective variables is more involved (pubs.aip.org/jcp/article/109/18/7737/183350/…). $\endgroup$ Commented Dec 3, 2023 at 18:05
  • $\begingroup$ Are you able to write a self-answer? If not, I wonder whether or not you're still urgently or actively in need of an answer to this question? $\endgroup$ Commented Dec 5, 2023 at 19:18

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