Particle tracking in unstructured, arbitrary polyhedral meshes for use in CFD and molecular dynamics

Optimization of parameters for molecular

Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5

✍ Mark J. Abraham; Jill E. Gready 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 551 KB

## Abstract Based on our critique of requirements for performing an efficient molecular dynamics simulation with the particle‐mesh Ewald (PME) implementation in GROMACS 4.5, we present a computational tool to enable the discovery of parameters that produce a given accuracy in the PME approximation