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 […]


Compiling on a Mac

These notes are specifically how to compile GROMACS on a Mac. We’ll need gccand cmake,netiher of which will be on your Mac by default. Luckily, to get the latter we’ll install MacPorts, which is a Mac package manager (a bit like apt-geton Ubuntu or yumon CentOS) that let’s you install all sorts of useful Linux […]