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Update README.md
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amcisaac authored Apr 18, 2024
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### Small ring angles
The following changes were made to the small ring angles:

* `a3 [*;r3:1]1~;@[*;r3:2]~;@[*;r3:3]1` moved to the end of the angle list, in order to supersede parameter `a28` which was being used for epoxy internal angles prior to Sage 2.2. `a28`'s equilibrium angle value is around 112 degrees, while the epoxy internal angle should be around 60 degrees.
* `a3 [*;r3:1]1~;@[*;r3:2]~;@[*;r3:3]1` moved to the end of the angle list, in order to supersede parameter `a28` which was being used for epoxide internal angles prior to Sage 2.2. `a28`'s equilibrium angle value is around 112 degrees, while the epoxide internal angle should be around 60 degrees.

* `a13a [*;r6:1]~;@[*;r5;x4,*;r5;X4:2]~;@[*;r5;x2:3]` was split off from `a13 [*;r6:1]~;@[*;r5:2]~;@[*;r5;x2:3]` to handle cases where the central atom has 4 bonds.

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### Heteroatomic 3-membered ring improvements

Treating the C-O-C epoxy internal angle with `a28` in Sage 2.1.0 led to a distorted geometry that has been remedied in Sage 2.2.0. The plot below shows the internal coordinate RMS error for molecules with heteroatomic 3-membered rings, and an example geometry with the problematic bonds and angles listed.
Treating the C-O-C epoxide internal angle with `a28` in Sage 2.1.0 led to a distorted geometry that has been remedied in Sage 2.2.0. The plot below shows the internal coordinate RMS error for molecules with heteroatomic 3-membered rings, and an example geometry with the problematic bonds and angles listed.
![3r_heteroatom_icrmsd](https://github.com/openforcefield/sage-2.2.0/assets/29759281/7136b4eb-89f4-4bde-8e89-c3215059ad94)

### Sulfamide improvements
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