• Contribution to LAMMPS for the simulation of steady-state flow
• Contribution to LAMMPS for the explicit three-body (E3B) water model
• GitHub
  • GPU accelerated code to compute the IR spectrum of water using a mixed quantum-classical approach
  • Code to calculate amide I frequencies and couplings for specified (labeled) chromophores in a protein
  • Code to augment LAMMPS with a force field for vibrationally excited water molecules (see "Dephasing and Decoherence in Vibrational and Electronic Line Shapes")