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alchemistry / fileformat

File formats for free energy calculations, molecular simulations, etc.
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Requirements: units #2

Open avirshup opened 8 years ago

avirshup commented 8 years ago

All physical quantities in input files require explicit physical units.

The units need to be specified in an easy-to-write, easy-to-parse format.

They should specifically include units relevant to comp. chem., including but definitely not limited to such as angstroms, bohr radii, eV, kcal/mol, wavenumbers, etc.

egonw commented 8 years ago

Use an ontology here too. There are two main candidates: QUDT and the Unit Ontology.

jchodera commented 8 years ago

We also want to pick a format for which there are tools to readily allow us to handle, convert, and manipulate unit-bearing quantities, such as:

davidlmobley commented 8 years ago

@avirshup - I haven't looked into the options in detail, but I totally agree that they need to carry physical units.