Molecular dynamics tools in nanoHUB

These are tools we have deployed on nanoHUB for molecular dynamics simulations.

PolymerModeler. Build atomistic models of thermoplastic polymers and run LAMMPS MD simulations.

nanoMATERIALS simulation tool. Simple MD simulations of metals and semiconductors

nanoMATERIALS nanoscale heat transport. Build semiconductor nanostructure and perform molecular dynamics simulations of thermal transport.

nanoPLASTICITY. Simulate plastic deformation in nano crystalline materials accounting for dislocation glide and grain boundary sliding. Micromechanics code developed by the Koslowski group driven by the PRISM uncertainty quantification tool.