Published November 25, 2024
| Version v1
Dataset
Open
OpenFE v0.11 benchmarks
Description
These are the results from four systems from the protein-ligand benchmark set, HIF2a, PTP1B, P38, SHP2 (https://github.com/openforcefield/protein-ligand-benchmark, commit a0b67b9).
Simulation details:
- OpenFE version 0.11
- Kartograf mapper
- MST networks
- Antechamber AM1BCC partial charges
- Small molecule forcefield: OpenFF 2.0
- 1 ns equilibration / 5 ns production run
- 11 lambda windows
Files
openfe_011.zip
Files
(5.2 kB)
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