7. Frequently Asked QuestionsΒΆ

Are there other software packages for investigating pressure-dependent reaction networks?

Yes. The following is an illustrative list of such packages:

Name Method(s) Language Author(s)
MultiWell stochastic Fortran J. R. Barker et al
UNIMOL CSE Fortran R. G. Gilbert, S. C. Smith
ChemRate CSE C++ [1] V. Mokrushin, W. Tsang
Variflex CSE Fortran S. J. Klippenstein et al
MESMER CSE (+ RS) C++ S. H. Robertson et al
CHEMDIS [2] MSC Fortran A. Y. Chang, J. W. Bozzelli, A. M. Dean

(MSC = modified strong collision, RS = reservoir state, CSE = chemically-significant eigenvalues)

Many of the above packages also provide additional functionality beyond the approximate solving of the master equation. For example, Variflex can be used for variational transition state theory calculations, while ChemRate provides a (Windows) graphical user interface for exploring a database of experimental data and physical quantities.

[1]Uses MFC for Windows graphical user interface
[2]No longer distributed