perses
Simulation framework
An open-source software project exploring chemical space through advanced simulation methods and ensemble techniques.
Experiments with expanded ensembles to explore chemical space
183 stars
21 watching
50 forks
Language: Python
last commit: 21 days ago
Linked from 1 awesome list
expanded-ensemblesfree-energy-perturbationmolecular-designmolecular-dynamicsopenmmpythonrelative-free-energysimulation
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