Feature Request
Problem / Motivation
All polymers are currently treated as linear. (i.e. a non-terminal residue with index n only has two neighbours with indices n-1 and n+1).
Proposed Solution
All neighbours of a residue will be taken into account when computing residue rotation and UA axes. Residue rotation axes will utilise the third edge point instead of the centre of geometry of the backbone.
Expected Impact
Branched polymers will be more rigorously treated.
Additional Context
This is related to issue #25 but that issue is only focused on the dihedrals for conformational entropy.
Feature Request
Problem / Motivation
All polymers are currently treated as linear. (i.e. a non-terminal residue with index n only has two neighbours with indices n-1 and n+1).
Proposed Solution
All neighbours of a residue will be taken into account when computing residue rotation and UA axes. Residue rotation axes will utilise the third edge point instead of the centre of geometry of the backbone.
Expected Impact
Branched polymers will be more rigorously treated.
Additional Context
This is related to issue #25 but that issue is only focused on the dihedrals for conformational entropy.