Write initial initial and final structures in subdir
ijpulidos opened this issue · comments
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).
Experiments with expanded ensembles to explore chemical space
ijpulidos opened this issue · comments
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).