How can I install Gromacs 2020.2 alongside Gromacs 5.1.4?

User discussions
1

GROMACS version: 2020.2

Hello all
I had Gromacs 5.1.4 installed on Ubuntu 18.04. Then I installed Gromacs 2020.2. I have completed the installation steps, but when I want to use Gromacs 2020.2, the previous Gromacs (5.1.4) is shown.

Can anyone help me?

2

-DCMAKE_INSTALL_PREFIX=xxx to install GROMACS to a non-standard location (default /usr/local/gromacs )

You use that option to locate multiple versions of GROMACS. And you need to go back through what installation steps you did to see where the 2020.4 version is actually installed. Have a look in the /usr/local/gromacs directory.

Personally I have versions installed as follows:

  • /usr/local/gromacs - all GROMACS versions are contained within this directory as sub-directories.
  • /usr/local/gromacs/gromacs-2019.4 - version 2019.4
  • /usr/local/gromacs/gromacs-2020.4 - version 2020.4
  • and so on.

That way I have historical versions installed and accessible as needed.

3

Thank you Dr_DBW