Documentation under development, sorry for the inconvenience

In order to use this plug-in, you need to have Scipion3 installed.

GROMACS version 2021.5 is automatically installed. If you wanted to use any other preinstalled version, you would need to modify the scipion.conf file adding:

GROMACS_HOME=<path_to_gromacs_home_folder>

The full documentation to this plugin is in the official documentation page.

To install the plugin, you have to follow the following steps:

1. Clone this repository:

git clone https://github.com/scipion-chem/scipion-chem-gromacs.git

2. Switch to the desired branch (master or devel):

Scipion-chem-gromacs is constantly under development and including new features. If you want a relatively older an more stable version, use master branch (default). If you want the latest changes and developments, user devel branch.

cd scipion-chem-gromacs
git checkout devel

3. Install:

scipion3 installp -p path_to_scipion-chem-gromacs --devel -j <numberOfProcessors>

OR

Install the plugin in user mode (not available yet)

scipion3 installp -p path_to_scipion-chem-gromacs