Simulation input and output files for: "Predicting residue ionization of OmpF channel using Constant pH Molecular Dynamics as benchmarking"

This dataset contains input and selected output files to reproduce one replica of the simulations described in the preprint: "Predicting residue ionization of OmpF channel using Constant pH Molecular Dynamics as benchmarking"Available at bioRxiv: https://doi.org/10.1101/2025.06.16.659857 The files are organized in the CpH-MD-DPPC directory and include: Parameter (.mdp) files for Constant-pH Molecular Dynamics (CpH-MD) simulations System topology and starting structure files (.top, .gro, etc.) Output .xvg files from gmx cphmd, containing lambda values used to derive titration curves Simulations were performed using a modified version of the GROMACS package that implements CpH-MD, available at:https://gitlab.com/gromacs-constantph/constantph Note: Full trajectory and log output files are not included here due to their large size. They are available upon reasonable request by contacting the corresponding author. This dataset is intended as a supplementary resource to facilitate reproducibility and further analysis.