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Fix: Identify redundant dihedrals for linear fragments #576

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merged 1 commit into from
Oct 24, 2024

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@avcopan avcopan commented Oct 24, 2024

The dihedral angle controlling the relative orientation of two fragments is redundant when one of the fragments is pointing directly at the other along a line. This coordinate should be frozen along with other dummy atom coordinates.

The dihedral angle controlling the relative orientation of two fragments is
redundant when one of the fragments is pointing directly at the other along a
line. This coordinate should be frozen along with other dummy atom coordinates.
@avcopan avcopan merged commit e837794 into Auto-Mech:dev Oct 24, 2024
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