Simplify angle derivative in apply_torsion_forces
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This commit replaces the finite difference approximation for the derivative of the angle in `apply_torsion_forces` with the analytical derivative.
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This looks great! I'll spend some time testing it in the next day or two and hopefully just merge it! |
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Thanks again for this PR! It looks like this work is being subsumed by ISOtope, so I'm going to close this without merging--the whole file will be removed soon. Do you have any interest in working on ISOtope? |
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No worries, I’ve been trying to follow along with isotope while I’ve been out of town and hope to poke at it later this week. |
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This commit replaces the finite difference approximation for the derivative of the angle in
apply_torsion_forceswith the analytical derivative.