ANA2 alpha release
Pre-release
Pre-release
·
110 commits
to master
since this release
ANA2
Major refactoring for Non-Delaunay Dynamics for Volume Gradient Vector calculation.
General
- Deprecated:
- Cell filtering by facet area.
NDD
- No need to input displaced PDBs. ANA will read Amber modes or a raw
text file with vectors and move the inpud pdb atoms forward and backwards along
those vectors. - ANA will output either, the volumes of the perturbed cavities, the
numerical derivative, or the flexibility coefficient for that cavity. - Deprecated:
- No wall residues/atoms output.
- included area is now mandatory.
- Fixed to high precision mode.
- No cavity output.