/multiple-tau

A python code for calculating correlation functions on the fly or sequentially

Primary LanguagePython

multiple-tau

A python code for calculating correlation functions on the fly or sequentially. It may be usefull for calculating stress relaxtion functions in molecular dynamics simulations with GROMACS, which was my intended usage. It can be called sequentually from the shell script "gmx_correlate.sh".

The multiple-tau algorithm is described in

J. Chem. Phys. 133, 154103 (2010); http://dx.doi.org/10.1063/1.3491098

The code is rewritten for Python from:

https://blogs.upm.es/compsoftmatter/software/multiple-tau-correlator/