ANA2 alpha 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.