ESI for https://doi.org/10.1021/acs.jpcb.2c01372
Supporting files include:
abinitio_charges: - gaussian log files - summary of atomic charges (excel) - .chg files (like .xyz, with additional column containing atomic charges) abinitio_scans: - energy scans at the full MP2/cc-pVTZ//B3LYP-GD3BJ/6-311+G(d,p) level of theory (given as coordinate value in the first column and energy in the second) data_files: - Key LAMMPS data files: - one directory for all non-polarisable data files together - one directory per polarisable simulation, containing data file plus pair coefficients force_field: - Contains force field (.ff) files for use with fftool https://github.com/paduagroup/fftool - xyz files with input topology input_files: - LAMMPS input files MDresults: (time unit - where applicable - is femtoseconds) - alpha2 non-gaussian parameter values - charge arm histograms, distance unit is angström - charge lever moment histograms ("chargearm_normalised") - mean squared displacements, starting with "concat" (the projections are given in an extra file - e.g. #1 is in x direction for the cations) - radial distribution functions - rotational autocorrelation functions, first and second Legendre polynomial, chargearm and P-CH3 vector.