Scripts for computing the solubility parameter, surface tension, and wetting properties of liquids
To cite, please use: Jarray A., Wijshoff H., Jurriaan L. A., and den Otter W. K., Systematic approach for wettability prediction using molecular dynamics simulations,Soft Matter16, 4299-4310 (2020)
To launch, you need to install lammps, and run using the compute_SP file using the command:
lmp_serial <compute_SP.in (for parallel run, use mpirun -np 4 lmp_mpi -in compute_SP.in)