Exploring potential energy surfaces of nanoclusters

Abstract

Molecular Dynamics is an important technique for exploring Potential Energy Surfaces at finite temperatures. We have software packages for running Molecular Dynamics Simulations but these are generalized programs and hence more computationally complex. In this project, we developed a standalone Molecular Dynamics program using the guidance from the software called Tinker. This program runs Molecular Dynamics Simulations using our in-house potentials and specifically targets nanoclusters. We tested this program using the results already reported for Au147 and then ran Molecular Dynamics simulations for Au309 using two different initial structures.