Constraint on I-PI

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Muhammad Saleh

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Nov 27, 2024, 9:33:23 AM11/27/24

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Dear All

I'm trying to run a hydronium in water and want to keep them as it is for the whole trajectory and therefore I try to applied a constraint on this molecule. I tried to use <fixatoms> but it makes the molecule does not move at all. Then I tried using constraint dynamic (input in the attachment) but I got the following error
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File "/home/saleh/anaconda3/envs/deepmd/lib/python3.10/sitepackages/ipi/engine/motion/constrained_dynamics.py", line 365, in bind
super(ConstrainedIntegrator, self).bind(motion)
File "/home/saleh/anaconda3/envs/deepmd/lib/python3.10/sitepackages/ipi/engine/motion/dynamics.py", line 283, in bind
self.fixatoms3 = motion.fixatoms3
AttributeError: 'ConstrainedDynamics' object has no attribute 'fixatoms3'. Did you mean: 'fixatoms'?

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Thank you for the help

Best
Saleh