Analysis of Null Areas
ANA input.pdb -c config_file.cfg -d trajectory.nc -f output.pdb
Precise cavity definition. Flexible tracking. Fast performance. Accurate volume calculation. Ugly output.
Installation
https://anadynamics.netlify.com/docs/install_instructions.html
Usage example
https://anadynamics.netlify.com/docs/quickstart.html
Release History
-
1.0.0
- Initial release.
-
1.0.1
- Volume output can be redirected to a file.
- ANA now appends ".pdb" to output PDB files if the user didn't do it already.
-
Road to 2.0.0
- Major refactoring.
- Switched to C++ 17.
- New on Static:
- New output_wall terminal option to set output filename.
- New on 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.
- Default scaling_factors are better adjusted to prevent cavity changes from high frequency modes from being overestimated.
- Deprecated:
- Cell filtering by facet area.
- Deprecations for NDD:
- No wall residues/atoms output.
- included area is now mandatory.
- Fixed to high precision mode.
- No cavity output.
- Deprecations for MD:
- Deprecations for Static:
- Pymol CGO output.
Contact info
@gpbarletta - pbarletta@gmail.com
License
Distributed under the GPL license.