OpenABC enables flexible, simplified, and efficient GPU accelerated simulations of biomolecular condensates
Fig 1
OpenABC facilitates coarse-grained and atomistic simulations of biomolecular condensates with multiple force fields.
The diagram illustrates the workflow and various functionalities of OpenABC. To set up condensate simulations, the users must provide a configuration file in the PDB format for the molecule of interest. OpenABC parses topological and structural information from the PDB file to build a molecule object. Specifying force field options allows direct simulations of individual molecules. On the other hand, the molecule object can be replicated for condensate simulations. In addition, OpenABC allows the conversion of CG configurations to atomistic structures for simulations with all-atom force fields.