Tame is a set of tools to post process MD trajectories, mainly aiming for calculating transport properties of electrolyte systems from time correlation functions. File IO is through the chemfiles library.
with pip
pip install git+https://github.com/yqshao/tame.git
with singularity
singularity build (--remote) tame.sif docker:yqshao/tame:latest
Recipes are organized in subcommands of the tame
command, for example, the
following command computes the Green-Kubo conductivity taking element 1 and 2 as
cation and anion species:
tame diff mcd traj.dump --seg 5000 --dt 5 --tag '1 1,1'