Re: [gmx-users] Running QM/MM in parallel (ORCA/GMX)

Hey Christoph, I got orca and gmx working in parallel and I already tried it the way you mentioned with gmx on a single cpu and orca with !PALX in the past (with combinations of gmx compiled w/ and w/o mpi enabled), which did not seem to work. I will give it another go! Thanks, Micha On 10/1

Re: [gmx-users] Running QM/MM in parallel (ORCA/GMX)

Dear Micha, I just saw your mail and perhaps it got already solved in the past. Otherwise: First you should try to set up ORCA calculations in parallel. If that is working, it is relatively straightforward for ORCA/GMX. Simply start GMX one a single CPU, and let ORCA run on several CPUs (by ad