OpenFE v0.11 benchmarks
收藏官方服务：
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
提供机构：
Zenodo创建时间：
2024-11-25
