kdfong / transport-coefficients

Example code to compute Onsager transport coefficients from molecular dynamics simulations.

Computing Transport Coefficients from Molecular Dynamics

This code uses output files from LAMMPS molecular dynamics simulations to compute Onsager transport coefficients in electrolyte solutions. For the equations used for the calculation as well as instructions for preparing the input files from LAMMPS simulations, see the notebook "Example L_ij Calculations.ipynb" in the example_calculation folder. This example computes transport coefficients for a simple system of LiCl in dimethyl sulfoxide (simulation details can be found in http://arxiv.org/abs/2006.16164) and also shows how to use the computed transport coefficients to compute ionic conductivity. The output files which should be generated from the example are in the folder example_output.

transport-coefficients's Issues

Lij increasing linearly

Hello, I am using this program to calculate the conductivity of my system. I have prepared dump files for the velocity of cation and anion accordingly. While I am trying to implement this code, It looks like my Lij value is increasing linearly over time, although the raw velocity value is not increasing linearly with time. I have checked the systems is well equilibrated, then what makes this linear increment? Anyways, I used the real units in LAMMPS, what is the unit used in the example files?

Thanks!