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High performance bio-simulation framework for running molecular dynamics simulations locally or on supercomputers. Create a workflow for your specific MD requirements and submit jobs to a cluster of choice
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For documentation please visit readthedocs
- HTBAC supports combinatorial variable assignment: any parameter in the simulation can
take a list of values and a product of all variable combinations will be executed. For
example you can have
systemattribute be a list of systems like["protein-drug-1", "protein-drug-2"]and your protocol will run for both systems. Or you want to experiment with certain parameters, like restrain strength: just tell the framework that your property will be a variable.
- Jupyter Notebook
- Example scripts can be found here.