SolvHybrid

Welcome to the SolvHybrid documentation. This guide provides detailed information on how to install, run, and configure SolvHybrid.

We strongly recommend consulting the original publication for a full understanding of the theoretical background and methodology behind SolvHybrid.

The SolvHybrid package provides an easy-to-use framework to evaluate adsorption free energies at metal/water interfaces. It combines accurate DFT single-point adsorption energies in vacuum with the solvation contributions obtained from MM-based thermodynamic integration, providing a practical tool for studying interfacial processes.

Contents

• Installation
  • Python environment
  • External dependencies
• Running
  • Classical Run
  • Run preparation
  • Run analysis
  • Workflow outputs
• Input file reference manual
  • Global
  • Surface
  • Bulk
  • ForceField
• Design Notes & Tips
• Contact & Contribute