Published November 25, 2024 | Version v1

OpenFE v0.11 benchmarks

  • 1. Open Free Energy

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

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