Molecular Dynamics

Molecular dynamics is a computer simulation of physical movements of atoms and molecules. After atoms and molecules interact for a certain period of time, the atoms’ motion can be observed. Using vSMP Foundation’s shared-memory architecture in these simulation environments ensures superior application performance, sometimes leveraging the large compute, memory or bandwidth configurations, or a combination of each. Applications in the area of molecular dynamics greatly benefit from large amounts of memory and CPUs.

Popular Applications include:

  • DL POLY
  • GROMACS
  • MOLPRO
  • NAMD
  • OpenEye ROCS
  • PARATEC
  • Schrödinger Desmond
  • Turbomole