Table of Contents


Download files to simulate and compute 2D IR spectra:

Here we supply running codes to simulate 2D IR spectra. The motivation of these codesis not to get the most accurate agreement with experiment, but to outline the
essential concepts with working examples, so the reader has operational programs to
start with which then can be modified at will. The results are based on simple lineshape models (Sect. 7.4), molecular dynamics (MD) simulations using Gromacs (Sect. 10.1), quantum chemistry calculations using Gaussian 09 (Sect. 10.2), or a C-progam to compute the couplings in a peptide starting from a structure file (Sect. 10.3). README files are included which explain how to start the corresponding program. Analysis of the output files is then done in either Mathematica 4.1 (or higher) or Matlab. In the first case, a pdf-printout is included as well so the code can be translated into any other program language. 

Lineshape functions (Sect. 7.4)

Water simulation (Sect. 10.1)
Metal carbonyl (Sect. 10.2)
Peptides (Sect. 10.3)
We thank Sean Garrett-Roe for his help with the computer codes.