Dismiss Notice
Join Physics Forums Today!
The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

Software to simulate an atom and chemical reactions?

  1. May 25, 2017 #1
    Hi, I am trying to simulate in 3D a bunch of chemical reactions. Some of them are complex and I would like to be able to just spawn the elements and molecules and watch them collide to see what happens. Is their any free software to do this?
  2. jcsd
  3. May 26, 2017 #2


    User Avatar

    Staff: Mentor

  4. May 26, 2017 #3


    User Avatar
    Gold Member

    Any methods for your calculation are extremely sophisticated in terms of how methods work the best for the particular reaction you are looking at, and almost all of them are still at the laboratory level.

    First thing that come to my mind is MM/QM hybrid methods. You'll probably need to consult someone of a laboratory dedicated to such calculations. Most of the time heavy calculation requires the use of supercomputers. Those supercomputers probably use optimized software for that, because software like Gaussian are meant for commercial computers.

    I don't think any calculation with a freeware on a regular computer would converge if the reaction is complicated, much less will provide you with any reliable result.
Share this great discussion with others via Reddit, Google+, Twitter, or Facebook

Have something to add?
Draft saved Draft deleted