TAME: Trajectory Analysis Made Easy

Introduction

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.

Installation

with pip

   pip install git+https://github.com/yqshao/tame.git

with singularity

   singularity build (--remote) tame.sif docker:yqshao/tame:latest

Using a recipe

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'