[gmx-developers] gmxapi 0.2 Python package

Eric Irrgang ericirrgang at gmail.com
Tue Mar 9 15:36:30 CET 2021

Hi All,

With the release announcement for GROMACS 2021.1, I wanted to send an updated reminder about the gmxapi 0.2 Python package.

2021.1 includes a few tweaks that should make installation easier in a few cases. If you previously found that you had to configure with GMXAPI=OFF, please consider trying again. (And please let us know if problems persist!)

After activating your new GROMACS 2021.1 installation ("source"ing your GMXRC), you should be able to just do `pip install --upgrade gmxapi` in your virtual environment. See https://manual.gromacs.org/current/gmxapi/userguide/install.html#overview for more complete instructions.

If you are using gmxapi to connect pluggable MD extension code to GROMACS simulations, continued compatibility should be easy, but may require some updates. The sample code at https://github.com/kassonlab/sample_restraint has been confirmed to work with all gmxapi and supported GROMACS versions, and should be instructive.

For more information, feel free to email me or join the Slack workspace: https://join.slack.com/t/gmxapi/shared_invite/zt-njwwlc41-EQ7D4nWjSRRAz11qF8_YWA


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