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Check both collision directions for Reduce2 #253

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russell-taylor opened this issue Jun 22, 2023 · 0 comments
Open

Check both collision directions for Reduce2 #253

russell-taylor opened this issue Jun 22, 2023 · 0 comments

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@russell-taylor
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The contacts from Mover atoms to other atoms are checked, but not the contacts from other atoms. This produces different optimal rotations from the probe2 'both' score.

The moving Hydrogens can shield collisions and produce hydrogen bonds for the other atoms.
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