An implementation of Pyrosetta with CG capabilities. CG PyRosetta can fold arbitrary CG models using a variety of MC minimization methods. In this repository we use the Python wrapper PyRosetta to build a framework to run CG folding simulations. Currently we have:
- working 1-1, 2-1, 3-1, 1-2 and 1-3 models
- working generalized movers for bond angles and torsions
- working MC objects
- working MC annealing folding objects
- working torsion energies (mm_twist)
To install a local version of this package, first change the clean_pyrosetta_path variable in setup.py to a working version of PyRosetta4.
clean_pyrosetta_path = /path/to/PyRosetta4
Then run the following from the top directory:
pip install -e .
Copyright (c) 2019, University of Colorado Boulder
Project based on the Computational Molecular Science Python Cookiecutter version 1.0.