I want to optimize geometry of molecule with constraints.
Can I set a constraint box to confine a molecule?
For example, when a box is too smaller than the molecular size,
the total energy might be extremely large, indicating instability.
attach your file or input
Hello, I apologize for the delay in answering you. My field of work is dynamic systems
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Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1
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