OpenFE v0.11 benchmarks
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下载链接：
https://zenodo.org/record/14217149
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资源简介：
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
创建时间：
2024-11-25
