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KyuJungJun
commented
Feb 5, 2026
KyuJungJun
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- add tetrameric anion functionality
- add builder_ligpargen_openmm_from_mols_multi_system.py
- add the functionality of reading each LIT Charges for each solvent
JurgisR
requested changes
Feb 9, 2026
| ratios_type = 'mol' | ||
| assert len(smiles) == len(ratios) | ||
| else: | ||
| <<<<<<< HEAD |
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You haven't properly done a previous merge, fix this please
JurgisR
reviewed
Feb 11, 2026
| simu_temperature=simu_temp, | ||
| prod_run_time=simu_length, | ||
| ani_name_rdf=ani_name_rdf, | ||
| poly_name=','.join(poly_name), |
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I just pushed a change to the main branch that includes a line here. I hadn't kept consistent before the xyz_output variable which matters for knowing the accurate simulation lenght. Check my commit and update this
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