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Files and data related to our paper on benchmarking the calculations of dynamic properties of ionic liquids

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il-benchmark

"Lessons learned on obtaining reliable dynamic properties for ionic liquids", ChemPhysChem (currently under review).

The data is organized in the following way:

In the inputs folder, you will find the LAMMPS input files used to run the simulations. The subdirectories are named according to the force field used in the simulations: standard CL&P, charge-scaled CL&P, polarizable CL&Pol, and NGOLP. Each simulation directory has subdirectories named according to the number of ion pairs in the simulation and contains another directory named siminp with the input files for the LAMMPS simulations (no need to change anything in these files). The additional subdirectory extra contains additional inputs that can be used to create the input files for the simulations by hand, using fftool.

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Files and data related to our paper on benchmarking the calculations of dynamic properties of ionic liquids

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