Using ML force fields in CP2K QM/MM
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Somayeh Ahmadkhani
4:55 AM (6 hours ago) 4:55 AM
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Dear all,
I’d like to couple a machine-learning force field (ML-FF) with CP2K for a MD simulation. Could anyone advise on the recommended workflow or share examples/documentation?
Best regards,
Somay
I’d like to couple a machine-learning force field (ML-FF) with CP2K for a MD simulation. Could anyone advise on the recommended workflow or share examples/documentation?
Best regards,
Somay
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