Within this directory are the tools required to reproduce the work performed in the paper titled: "A New Method to Calculate Broadband Dielectric Spectra of Solvents from Molecular Dynamics Simulations Demonstrated with Polarizable Force Fields".
To cite this code, please cite our paper, listed above.
This work is part of the project, "Measuring Intermolecular Interactions with Electro-Acoustic Spectroscopy" at NIST https://www.nist.gov/programs-projects/measuring-intermolecular-interactions-electro-acoustic-spectroscopy
Contact information:
Rebecca Bone Materials Science and Engineering Division Material Measurement Laboratory National Institute of Standards and Technology rebecca.bone@nist.gov
Kathleen Schwarz Materials Science and Engineering Division Material Measurement Laboratory National Institute of Standards and Technology kathleen.schwarz@nist.gov
Ravishankar Sundararaman Department of Materials Science and Engineering Rensselaer Polytechnic Institute sundar@rpi.edu
Folder contents:
1a. Tinker inputs for MD simulations
1b. Lammps inputs for MD simulations
2. Steps to grab the polarization from Tinker (not needed for Lammps because it is already in the correct format)
3. Script to calculate the dielectric spectrum