This repository contains all the input files used for the L-ABF-OPES paper: "L-ABF-OPES: Absolute Binding Free Energy Calculations Using Local Adaptively Biased Force and On-the-Fly Probability Enhanced Sampling" (https://doi.org/10.48550/arXiv.2502.17233).

L-ABF-OPES is a computational method designed to calculate absolute binding free energy (ABFE). The inputs provided here were used to evaluate the ABFE of:

• The BRD4 complex with 11 different drug-like molecules
• The Benzimidazole-Trypsin system

This repository includes all the neccesary inputs to run L-ABF-OPES uisng Tinker-HP/Colvars:

• Electrostatic (ELE) and van der Waals (VDW) inputs for complex and solvent phases.
• Restraint-free gas phase simulation to calculate the DBC restraint correction