Brandon Havranek

I am also having the same issue. I wonder if it is no longer supported?

https://github.com/maxscheurer/pycontact/issues/81 Follow this closed issue. It worked for me. Download the zip file (pycontact-develop) instead of going through pip or clone the repository.

I used NAMD 2.14 and I also tried NAMD 3.0. Is there a difference with NAMD 2.15 that would make it work better? Everything looks okay when I view the...

Do you have a sample SLURM or PBS script so I can see how you have been allocating GPU and CPU in your runs? Similar to what was done in...