Comments (2)
davidlmobley
commented on June 18, 2024
Agreed! What's your favorite way to attach units now? simtk.unit, or have you migrated towards something else?
Though, there's also the issue of how things will pickle or go to JSON which I've not thought through yet. Perhaps we should just embed units in the name of the key or tag.
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jchodera
commented on June 18, 2024
We're still using simtk.unit for Python, which can also render units in a human-readable form.
@bas-rustenburg has used pint, which is very similar and independent of OpenMM.
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Related Issues (20)
- Decide any other supporting files/data which ought to be captured when database is re-constructed from primary data HOT 2
- Re-construct database files from primary data HOT 11
- Strip water molecules from all topology/coordinate files in current database HOT 8
- Protocol for generating solvated input files for various codes (AMBER, gromacs) HOT 1
- Have GBSA models been benchmarked on FreeSolv? HOT 4
- Migrate issues and close this repo? HOT 10
- In next update, include a json format version of database HOT 1
- Flag molecules with possibly problematic tautomers (and investigate tautomers for them)?
- Make CHARMM input files via ParmEd
- Potential duplicate molecules in FreeSolv Set HOT 12
- Set up Travis-CI testing
- GAFF version HOT 5
- Cannot generate GAFF mol2 from Tripos mol2 file HOT 2
- rebuild_freesolv.py script HOT 2
- Problems with processing some SMILES - omega returned error code 0
- Sanitize SDF files
- gromacs-mdp:with verlet lists rcoulomb!= rvdw is not supported HOT 3
- mobley_3323117 (sulfolane) has non-standard SMILES HOT 1
- Is gromacs_energies available to download anywhere? HOT 4
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