I would like to know available software that can do Molecular Dynamics (MD) simulations for any type of system, specifically inorganic and organic ones.

The must cited MD packages (GROMACS, AMBER, GROMOS, NAMD, DESMOND) are dedicated to biological systems (protein, membranes, etc.).

  • 1
    $\begingroup$ CASTEP can do both classical MD as well as quantum (path integral) MD. $\endgroup$
    – Sha
    Oct 8, 2022 at 3:12
  • $\begingroup$ openMM is a must include, as is DL_Poly $\endgroup$
    – B. Kelly
    Oct 9, 2022 at 4:16
  • $\begingroup$ Compatibility with FF's is a related issue though. $\endgroup$
    – B. Kelly
    Oct 9, 2022 at 4:19

1 Answer 1


Looking at atomistic.software and filtering engines that provide force fields, the top-cited packages missing from your list are:

  2. Discovery Studio
  3. MOE
  5. MOPAC
  6. CP2K

LAMMPS is the most obvious omission, and it can certainly be used for inorganic and organic systems. CP2K can be interesting if you're planning to switch between force fields, semi-empirical methods and density-functional theory. [1]

I have no experience with the other packages, but perhaps worth having a look.

[1] P.S. CP2K has recently been used to perform molecular-dynamics of HIV-1 in solution (62.5M atoms) on the JUWELS HPC system using the semi-empirical xTB method.


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