Dear Josh,

Thanks so much for your reply.

I am confused.

After I installed anaconda, I did something like the following:

conda create -n myenv

conda activate myenv

conda install -c conda-forge openmm.

After that I was good-to-go. I didn't notice that any compilation happened. When I set up an input file for openmm, it worked both on my laptop (CPU) and NERSC (GPU)

I thought that all the libraries and were put in place and ready to go by the conda install command, The libraries and plugins were place in appropriate directories, but that's all.

How does the OpenMMFortranModule.f90 file fit into this? There is such a file in the free CHARMM source code. Can you explain the connection?

Thanks so much.

Regards,

Angelo

Last edited by rossi; 06/01/22 06:57 PM.