On 03/09/2012 01:16 AM, Christoph Junghans wrote: > NCPUS" > "ORCA_PATH" "PATH" "SASTEP" "STATE" These are ad-hoc for QM/MM to use certain externel QM programs. Since the plan is to rewrite the QM/MM interface and use a generic call to an external routine these will no longer be needed. Gerrit