How can I run MD simulation with GPU

GROMACS version: 2020.1
GROMACS modification: No

Hello friends,

I am a new Gromacs here. I have installed the chemical MD simulations software using the instructions provided by the developers on the Gromacs website.


While I was installing Gromacs the software told me it would not consider any GPUs for my simulations. However, I would like Gromacs to use GPU (-DGMX_GPU=ON) to run my simulations. Is it possible to turn usage of GPU for mdrun on without having to reinstall the software? Or would I have to delete and reinstall with command line -DGMX_GPU=ON. Please let me know as any help is appreciated.

Best regards.

You need to install with -DGMX_GPU=ON if you want to use GPU hardware.

Thank you for your reply. I will re-install Gromacs with this command.