[WIP] ABFE protocol #1045
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[WIP] ABFE protocol #1045
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🚨 API breaking changes detected! 🚨 |
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🚨 API breaking changes detected! 🚨 |
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🚨 API breaking changes detected! 🚨 |
IAlibay
commented
Dec 11, 2024
| K_thetaA: FloatQuantity['kilocalorie_per_mole / radians ** 2'] = 20 * unit.kilocalorie_per_mole / unit.radians**2 | ||
| """ | ||
| The spring constant for | ||
| angle(host_atoms[1], host_atoms[2], guest_atoms[2]) |
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Suggested change
| angle(host_atoms[1], host_atoms[2], guest_atoms[2]) | |
| angle(host_atoms[1], host_atoms[2], guest_atoms[0]) |
|
No API break detected ✅ |
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