Preparing molecular dynamics calculations in Atomes

Atomes proposes assistants dedicated to the creation/preparation/modification of input files for (massively parallel) molecular dynamics calculations:

• Classical MD:

  • DL-POLY [1]

  • LAMMPS [2]

• ab-initio MD:

  • CPMD [3]

  • CP2K [4]

• QM-MM (Mixed ab-initio - classical) MD:

  • CPMD [3]

  • CP2K [4]

• Classical MD
  • DL-POLY v4.09
  • LAMMPS
• Ab-initio MD
  • CPMD v4.3.0
  • CP2K v9.1
• Quantum Mechanics and Molecular Mechanics MD
  • CPMD

1. "https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx." .
2. "https://lammps.sandia.gov." .
3. "http://www.cpmd.org." .
4. "http://cp2k.berlios.de." .