LAMMPS Simulation - LJ+Yukawa
Runs a LAMMPS simulation of a colloidal suspension and calculates the scattering spectra, using Yukawa potential.
A tool that would run a LAMMPS[1] simulation of a colloidal suspension and then calculate the scattering spectra using FFTW[2,3]. The interaction among charged colloidal particles is described by an excluded volume, represented by a repulsive Lennard-Jones potential, and a long-range potential represented by the Yukawa potential up to a screening length, 1/kappa. The tool will output two files: the raw text file and a PNG image file of the scattering spectra. Please refer to [4] for more details.
References
- [1] https://www.lammps.org/
- [2] https://www.fftw.org/
- [3] Carrillo, J. M. Y., & Dobrynin, A. V. (2011). Polyelectrolytes in salt solutions: Molecular dynamics simulations. Macromolecules, 44(14), 5798-5816. https://doi.org/10.1021/ma2007943
- [4] Chang, Ming-Ching, et al. "A machine learning inversion scheme for determining interaction from scattering." Communications Physics 5.1 (2022): 46. https://doi.org/10.1038/s42005-021-00778-y