Scripts to handle LAMMPS output files.
Scripts to perfom an additional type of potential that allows the computation of the Coulomb interaction using a smooth truncation in LAMMPS.
Scripts to perfom an additional type of potential that allows the computation of the Modified Tersoff potential joined to the ZBL potential in LAMMPS.
Scripts to compute the temperature estimator avoiding atoms that moves above a threshold velocity This compute calculates the coarsed-grained ionic temperature estimator in the two-temperature model according to the cutoff approach (https://dx.doi.org/10.1088/1361-648X/ad4941).
Scripts to introduce a reformulation of the traditional 2T-MD scheme in order to overcome the limitations on the treatment of the high-energy particles by addressing the spurious double-interaction of fast-moving atoms with electrons. This fix switches off the electron-phonon terms in fast-moving particles that exceed a threshold velocity, only applying electronic stopping effects. This corresponds to the cutoff approach, explained in (https://dx.doi.org/10.1088/1361-648X/ad4941).