I have created force field file using SoftBV program with the help of CIF file to use in Gulp program. what is the change made in force field file to calculate ionic conductivity? and how to analysis .got file from the Gulp.
Ionic conductivity is not a property that you can just get from the output for a single system since it depends on the rate of diffusion through an ensemble of configurations. There are 2 ways you can broadly do this:
- Run molecular dynamics and extract the diffusion coefficients from the trajectory after sufficient sampling.
- Compute the barriers and then use transition state theory to get the rate constants for each possible ion pathway within the system. The run kinetic Monte Carlo to extract the extended time evolution.
Obviously it’s essential to study the literature on the field to get more details on the methods for extracting ionic conductivity using the above approaches.