QM/MM

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Elijah Karvelis
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Joined: Tue Jun 11, 2024 8:19 am

QM/MM

Post by Elijah Karvelis » Tue Jun 11, 2024 8:22 am

Is it possible to run a QM/MM treatment with OpenMM? If so, are there any tutorials/resources? I'd like to do umbrella sampling along a breaking covalent bond. Thank you!
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