Hey peastman,

i will look into that. Basically I need to run, e. g. 10 MD simulations with OpenMM in parallel, and afterwards collecting the result.

Best,
Stephan

Hey peastman, thanks for your advices. In principle I need to calculate a relatively large system 100k atoms (with explicit water - maybe i can reduce that) with different concentrations solvated in my waterbox, i. e. i have a proteindimer, a waterbox around it, and in the waterbox also solvated ion...

I see, thanks for your quick reply. I was reading the paper: OpenMM: A Hardware-Independent Framework for Molecular Simulations by Peter Eastman and Vijay Pande. It suggested to me in a certain paragraph, that i could decompose my domain (molecule) with MPI: At the architecture’s lowest level are th...

Dear users, first of all, I'm amazed by the rigorous design of OpenMM! My question is as follows: I'm having a relatively large system (~200.000 Atoms) which I'm currently simulating with NAMD and VMD. We're running NAMD on a supercomputing cluster with > 100.000 CPU cores! The appealing C++ API of ...