CPMD Overlaps to PDB/GRO

bharurn / mimicpy

Python based tools for preparing MiMiC QM/MM simulations

GNU General Public License v3.0

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Closed fschackert closed 3 years ago

fschackert commented 4 years ago

Convert the overlap from the CPMD input file back to a .pdb or .gro file for visual inspection (similar to gmx editconf -n index with QMatoms)

bharurn commented 4 years ago

Conversion to PDB is working, but conversion to gro not yet implemented. However, issue #25 makes this feature practically unusable.