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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Write initial initial and final structures in subdir #1205

Open ijpulidos opened 1 year ago

ijpulidos commented 1 year ago

We want to write the PDBs for the initial and final states of the simulation in the subdirectory where the openmm systems live (XML subdir).