Water in Salts (WiSEs)

These files are polarizable force field parameter files and simulation scripts for simulating high-concentration (13 m-21 m) LiTFSI aqueous solutions. These polarizable force filed are based on the CL&Pol. It works well with the MD engine OpenMM (version 7.5.0). The simulations need to utilize the openmm-velocityVerlet plugin including package ommhelper.

Citation

If you find that these files are useful, please cite the following paper:

Linbo Ma and Jian Jiang, Vehicular Motions Dominate the Ion Transport in Concentrated LiTFSI Aqueous Solutions? J. Phys. Chem. Lett. 2024.