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openawsem

An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM

OpenAWSEM

An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM

The OpenAWSEM code is currently being tested. Use at your own risk. And let us know what you find. :-)

Installation

Example

Simulate Phage 434 repressor amino terminal domain (1r69)

forces_setup.py controls which force(energy) term will be included in the simulation.

Citation

Lu, W., Bueno, C., Schafer, N. P., Moller, J., Jin, S., Chen, X., … & Wolynes, P. G. (2021). OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations. PLoS computational biology, 17(2), e1008308. https://doi.org/10.1371/journal.pcbi.1008308