ExTASY Wrappers

A library to simplify the construction of ExTASY simulation-analysis workflows.

What is this repository for?

ExTASY wrappers provide a consistent API for launching command line applications (such as MD simulations or simulation analysis jobs) from python scripts. Though designed originally with ExTASY simulation-analysis workflows in mind, they are extensible to many other possible applications.

In a nutshell, the construction and execution of a complete simulation or analysis job is reduced to a python function call of the form:

results =

where "kernel" might be pmemd, grompp, pyCoCo, LSDMap, etc.

See the Wiki for more details.

How do I get set up?

If you want to play with the examples, clone the repository and then run

git clone
cd wrappers
python install --user

But if you are not bothered, just use pip:

pip install extasy.wrappers --user

Dependencies: ExTASY wrappers itself has no dependencies outside the standard python libraries. To run the examples though will require:

  1. An MD code: Amber (or Ambertools) and/or GROMACS
  2. A sampling analysis package: ExTASY CoCo and/or ExTASY-compliant LSDMap

How to run tests: See the README files in the folders under ./examples.

Who do I talk to?

Charlie Laughton