Warning: This code is currently experimental and under active development. Is it not yet suitable for distribution or use as reference implementation.
| Molecule(s) | Force field | Periodic | Box vectors (implied by file) | Total Energy | NonbondedForce | Bonds | Angles | Proper Torsions | Imroper Torsions |
|---|---|---|---|---|---|---|---|---|---|
ethanol.sdf |
openff-2.0.0.offxml |
False | None | 25.423142 | -16.935096 | 0.157594 | 37.847891 | 4.352753 | 0.00000 |
lig_15.sdf |
openff-2.0.0.offxml |
False | None | 567.824197 | 184.323608 | 17.630293 | 306.915921 | 58.917788 | 0.036587 |
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