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