If you mean finding saddle point, then you should consider Gamess and Quantum Espresso packages: free, stable, mature packages, useful for molecule simulations and estimating reaction barriers. They, however, have to be manually compiled and require some skill to setup, as they are meant to be used in POSIX environment (various UNIX clones), not windows, and does not have user friendly result viewer or job builder/scheduler.
![Chemical reaction simulation molecule examples Chemical reaction simulation molecule examples](/uploads/1/2/5/4/125489891/576639739.jpg)
Active oldest votes. Up vote 5 down vote accepted. If you mean finding saddle point, then you should consider Gamess and Quantum Espresso packages: free, stable, mature packages, useful for molecule simulations and estimating reaction barriers.
It is not a problem for experienced linux user, though.I'm currently using quantum espresso and I found it useful for my cases.
FLOW-3D simulation of mixing along with a chemical reaction showing 20 liters of HCl reacting with 1 micro liter of NaOH. The mixing is accelerated with a rotating stirrer at 4 pi radians/sec (120 rpm). The images on the left display the concentrations of the acid (HCl), the base (NaOH) and the product (NaCl), respectively, while the image on the right is a 3D view of the base concentration.
![Chemical Reaction Simulation Molecule Chemical Reaction Simulation Molecule](/uploads/1/2/5/4/125489891/481256574.jpg)
The stirrer is rotating at 4 radians per second. Simulation post-processed with FlowSight. For more information, about how FLOW-3D can be applied to the biotech industry, visit.