Package schrodinger :: Package trajectory :: Package prody :: Module main

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Module main

Variables

cmsfn = '1ux7-1_10-out.cms'

trj_directory = '1ux7-1_10_trj'

dsim = create_simulation(cmsfn, trj_directory)

e = Ensemble(dsim)

eda = EDA()

solute_st = e.get_solute_st()

select_st = e.get_selected_st()