When obtaining the ligand charges, antechamber uses sqm, which does not limit the usage of cpus to the specified in the threads.
I will force it through OMP_NUM_THREADS,as recomended in an amber forum thread.
I am not sure if setting the environment variable through os.environ will affect the sqm child processes or it needs to be externally set-up before launching openduck preparation.
When obtaining the ligand charges, antechamber uses sqm, which does not limit the usage of cpus to the specified in the threads. I will force it through OMP_NUM_THREADS,as recomended in an amber forum thread.
I am not sure if setting the environment variable through os.environ will affect the sqm child processes or it needs to be externally set-up before launching openduck preparation.