Feature Request
Problem / Motivation
To compare with published results, Jas added bonded axes for united atom residues as an alternative to using the principal axes for all cases. This would be relevant for polymers (but not smaller molecules as it will only be used when there is more than one residue).
Proposed Solution
The bonded axes scheme could also be added for residues.
The same input option would be used for bonded vs principal axes (so they would be done consistently for both UA and residue levels).
Expected Impact
Extra function in Axes Manager Class for the residue bonded axes.
Feature Request
Problem / Motivation
To compare with published results, Jas added bonded axes for united atom residues as an alternative to using the principal axes for all cases. This would be relevant for polymers (but not smaller molecules as it will only be used when there is more than one residue).
Proposed Solution
The bonded axes scheme could also be added for residues.
The same input option would be used for bonded vs principal axes (so they would be done consistently for both UA and residue levels).
Expected Impact
Extra function in Axes Manager Class for the residue bonded axes.