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README.md

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This folder includes:

  • Example input files for running the Drude force field (FF) in OPENMM for nucleic acid system.
  • Example input files for running the Drude FF in OPENMM for protein system.
  • Potential energy surfaces (PES) for the ion-model compounds discussed in the manuscript titled "Balancing Group 1 Monoatomic Ion-Polar Compound Interactions in the Polarizable Drude Force Field: Applications in Protein and Nucleic Acid Systems."
  • executable to calculate ion distribution around protein.

11/24 Yiling Nan