Implementation of Green's function molecular dynamics: An extension to LAMMPS

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The Green's function molecular dynamics method, which enables one to study the elastic response of a three-dimensional solid to an external stress field by taking into consideration only the surface atoms, was implemented as an extension to an open source classical molecular dynamics simulation code LAMMPS. This was done in the style of fixes. The first fix, FixGFC, measures the elastic stiffness coefficients for a (small) solid block of a given material by making use of the fluctuation–dissi... Title of program: FixGFC/FixGFMD Catalogue Id: AECW_v1_0 Nature of problem Using molecular dynamics to study elastically deforming solids imposes very high computational costs because portions of the solid far away from the interface or contact points need to be included in the simulation to reproduce the effects of long-range elastic deformations. Green s function molecular dynamics (GFMD) incorporates the full elastic response of semi-infinite solids so that only surface atoms have to be considered in molecular dynamics simulations, thus reducing the problem from thr ... Versions of this program held in the CPC repository in Mendeley Data AECW_v1_0; FixGFC/FixGFMD; 10.1016/j.cpc.2008.12.035 AECW_v1_1; FixGFC/FixGFMD v1.12; 10.1016/j.cpc.2010.10.006