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# save a dx file to a pdb at a given iso value

python extractISOPdb.py mdpout_freq_grid.dx mdpout_freq_iso_0_1.pdb 0.1

python extractISOPdb_gdf.py mdpout_freq_grid.dx mdpout_freq_iso_0_1_gdf.pdb 0.1

# mdpout_freq_iso_0_1_gdf.pdb and mdpout_freq_iso_0_1.pdb should be identical