StarMolsim Software

StarMolsim consists of a set of tools on the NanoHUB that perform both molecular dynamics (MD) simulations and atomistic materials modeling simulations. The sections below give an overview on what each tool does.

crackprop

• Simulates supersonic crack propagation in a 2D triangular lattice with pair interaction potentials between atoms.

stretchfcc

• Simulate applying deformation, or strain, to a crystal in periodic boundary conditions and measure the stress tensor under increasing deformation.

stretchmol

• Uses the steered molecular dynamics (SMD) technique to simulate applying a tensile load to the ends of a molecule (such as an alpha-helical protein domain).

tad

• Temperature accelerated dynamics, or TAD, is a method that uses accelerated dynamics at an elevated temperature to generate results at a specified lower temperature. This tool provides a simple user interface for running TAD simulations.

atomic scale modeling toolkit (quantum espresso)

• Used to calculate electronic structure, structural optimization, molecular dynamics, and barriers with nudged elastic band (NEB).
• Supports looping runs of PW, altering an input variable each time (e.g. celldm, ecutwfc, ecutrho, conv_thr) and observing the effect on total energy.