I would like to know if there is a commercialization of simulations? Or is it only in academic usage?

  • $\begingroup$ Welcome to SciComp! As posed, the question is too broad; the short answer is yes. MD is used in developing pharmaceuticals, for instance. $\endgroup$ – Geoff Oxberry Jun 19 '14 at 23:25
  • $\begingroup$ I know that the answer is YES. Because I know about this company: avtechscientific.com. Also, I know this company does not do any significant money from the simulations. Can anyone name such companies? $\endgroup$ – rlib Aug 19 '14 at 11:19

One example of a commercial MD code that comes to mind is Desmond, which is licensed by Schrödinger, LLC, and was produced by D. E. Shaw research. It is available for non-commercial use by academics, although the impression I get from talking to colleagues active in MD research is that they prefer LAMMPS and GROMACS, which are open-source, community efforts.

  • $\begingroup$ I think You misunderstood the OP -- rlib doesn't ask about commercial MD software, but for examples of commercial MD usage (i.e. any proofs MD was used for drug design and so on). $\endgroup$ – Adobe Jun 13 '14 at 5:49
  • $\begingroup$ D.E. Shaw also does protein folding research, so I presume this post still answers the question in a roundabout way. If the question is really about industrial applications of MD, that's a bit broad; it would be akin to asking if the finite element method is used commercially, or if CFD is used commercially. $\endgroup$ – Geoff Oxberry Jun 13 '14 at 9:46
  • $\begingroup$ Adobe is right. I want to know if MD is used commercially. For example, some chemical manufacturer A may want to know diffusion coefficient of chemical X in chemical Y. Instead of conducting real experiments, the manufacturer asks company B to estimate the coefficient and B does it for A as it has enough computational power/personal/software. $\endgroup$ – rlib Jun 15 '14 at 11:16

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