Package to perform free energy calculations with LAMMPS. Includes core-softed versions of Lennard-Jones and Coulomb potentials, a technique to avoid singularities in many free-energy calculation routes. This has been integrated in the LAMMPS code.
Package to perform free energy calculations with LAMMPS. Includes core-softed versions of Lennard-Jones and Coulomb potentials, a technique to avoid singularities in many free-energy calculation routes. This has been integrated in the LAMMPS code.