BAT internal coordinate calculation libary compatible with pytorch. It offers:

1. Fully atomistic bond angle torsion (BAT) calculation for molecules (protein, ligand etc...)
   • Forward XYZ --> BAT
   • Backward BAT --> XYZ
2. Peptide backbone (N,CA,C) based BAT calculation
3. Multilayer BAT
   • In this system can be devided into smaller fragmets, where reconstruction is independent.
   • Each fragment is attached to last root based atom via pseudobond
   • This is also convinient for multi chain complexes
4. From sequence to BAT (in progress..)

BAT performance benchmark shown for five different protein trajectories with 10000 frames and varying size.

Dependancies

• python 3.8 >
  • MDAnalysis
  • torch

Installation

Clone the repository:

git clone https://github.com/chang-group/BondAngleTorsion.git

then run the following command:

python setup.py install