Energy gradient calculation

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Oct 27, 2024, 10:18:43 PM10/27/24

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Dear MBX developers,

May I ask how exactly are the energy gradients computed?

Do they take central differences of energy with tiny shifts forward and backward in 3N coordinates?

If then, how are the shift magnitudes determined?

Thank you for your reply!

Best regards,

Kyeong-jun

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Oct 27, 2024, 10:19:12 PM10/27/24

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Dear Kyeong-jun,

Thank you for your interest in MBX! All the gradients are calculated analytically.

All the best,

The MBX Team

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Oct 27, 2024, 10:50:26 PM10/27/24

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Dear Francesco,

Thank you for your prompt reply!

Best regards,

Kyeong-jun

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