An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
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refactor pbsa calculate pipeline and add MD simulation module #2
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Aunity closed 2 years ago
hmtpbsa-traj
andhmtpbsa-pipeline
are now availablehmtpbsa.simulation
module are used for md simulationhmtpbsa.pbsa
module are used for pbsa calculation