BK3-water-model

These are the files used to run simulations of the BK3 water model with GROMACS for the article:

"Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models", P. T. Kiss, M. Sega and A. Baranyai, J. Chem. Theory Comput. DOI: 10.1021/ct5009069

The topology in the tables/ directory can be used with the official GROMACS distribution, while those in the kernels/ directory need the modified version with kernels for Gaussian charge distributions (https://github.com/Marcello-Sega/gromacs master branch)

If you have any problems or questions you can contact marcello.sega@gmail.com