free energy GROMACS wiki

Installing pmx

The current version of pmx is Python2. Thanks to Dom we know there is a new Python 3 version coming but it is not released yet. These are some quick instructions so download and install the newer Python3 version.

First, let’s clone into a safe folder in our $HOME directory.

$ cd packages/

Now let’s clone the repo, which by default will set us up on the master branch

$ git clone

$ cd pmx/

$ git branch

* master

The new version is in the develop branch so we need to check that out

$ git checkout develop

Now we can install. Recommend doing an installation into your $HOME directory rather than a system-wide install to keep things tidy

$ python install --user

And pmx should be in your $PATH!

$ pmx

By Philip Fowler

Philip W Fowler is a computational biophysicist studying antimicrobial resistance working at the John Radcliffe Hospital in Oxford.

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