All the necessary input or post-processing files for reproducing the following publications:
water_VUSC/
- Li, T. E., Subotnik, J. E., Nitzan, A. Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling. Proc. Natl. Acad. Sci., 2020, 117(31), 18324–18331.
water_trpmd/
- Li, T. E., Nitzan, A., Hammes-Schiffer, S., Subotnik, J. E. Quantum Simulations of Vibrational Strong Coupling via Path Integrals. J. Phys. Chem. Lett. 2022, 13 (17), 3890–3895.
I strongly recommend the readers to try reproducing water_trpmd/ instead of water_VUSC/ due to the cleaner file structure and documentation. Note that water_trpmd/ also contains the classical simulation.
The source code of CavMD and installation tutorials are stored in https://github.com/TaoELi/cavity-md-ipi.
Note that all plotting scripts in the folders above need a wrapper code (import columnplots as clp) in https://github.com/TaoELi/columnplots.