Installation

From wiki.gromacs.org

Contents 1 Doing a GROMACS installation 2 Getting access to GROMACS after installation 3 Having difficulty? 4 Specialty Instructions

[edit] Doing a GROMACS installation

Full details on how to install GROMACS are provided here: Installation Instructions

[edit] Getting access to GROMACS after installation

In a normal Unix/Linux/Cygwin/MacOS environment you will need to know the location where GROMACS is installed, e.g. /usr/local/gromacs. In your shell configuration file (e.g. .bashrc for bash or .cshrc/.tcshrc for tcsh) you should use a command analogous to

source /usr/local/gromacs/bin/GMXRC

near the end of that file. GMXRC then magically determines the type of shell you are using and configures your PATH, MANPATH, GMXDATA etc. environment variables so that GROMACS works as intended. Note that you will then need to re-source your shell configuration file, or open a new shell in order to have the intended effect.

At some larger computing facilities, you should consult their documentation and/or staff for instructions on how GROMACS was installed and how you should get access to it and use it.

[edit] Having difficulty?

If you encounter a problem with installing GROMACS, then there are a number of locations where you can find assistance. It is recommended that you follow these steps to find the solution:

1. read the installation instructions again, taking note that you have followed each and every step correctly.
2. search the GROMACS website and users emailing list for information on the error.
3. search this wiki for information.
4. search the internet using a search engine such as Google.
5. post to the GROMACS users emailing list for assistance.

[edit] Specialty Instructions

• GROMACS on Windows
• GROMACS on BlueGene
• GROMACS development (slides,video) - Installing the CVS version and using advanced features (Erik Lindahl)
• GROMACS Developer Information