Install Gromacs using conda

User discussions
1

GROMACS version: 2023
GROMACS modification: No
My workstation has Gromacs 2023 installed with CUDA. I would like to install Gromacs 2026 in a virtual environment using conda/miniconda so that the Gromacs 2026 prerequisites (e.g., newer versions of Cmake) do not break the existing installations. If anyone has any experience using virtual envs for Gromacs, can you please let me know:

  1. Does using virtual environment for Gromacs impact performance? If so, to what extent?
  2. Is GPU supported and works as intended? I read somewhere that CUDA acceleration in virtual envs may be tricky and am not sure if that applies to Gromacs also.

Thanks in advance for help

Regards,

Raman

2

I believe conda-forge already has some environments setup for GROMACS ( GROMACS in Conda Environment ) with versions that come with CUDA, I haven’t noticed any significant impacts on performance myself