Data of the publication: Where Lennard-Jones Potentials Fail:Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data

Jupyter notebook file and simulation data and results

Data and Resources

Additional Info

Field Value
Publication(s)
Publication 1
Title of related publication
Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data
Year of related publication
2022
DOI of related publication (not DOI of data resources)
doi.org/10.1021/acs.jpclett.2c00121
Funding DFG Project No. 233630050-TRR146
Subproject Project B1: Inverse problems in coarse-grained particle simulations
Cooperation partner(s) Technical University of Darmstadt
Responsible Person's Name (PI) Prof. Dr. Nico van der Vegt
Responsible Person's Email for further data requests vandervegt@cpc.tu-darmstadt.de
Responsible Person's Affiliation Institute for Computational Physical Chemistry, Technical University of Darmstadt, Germany