Re: [gmx-users] QMMM number of thread

Dear Javier; Thanks for comprehensive explanations for elusive part of QM/MM calculations. Best Regards, semran 2013/7/19 Javier Cerezo > > 1.- You can only run the MD part in 1 thread, but you can perform the QM > step with more procs. Note that, except for MOPAC, for which the library > l

Re: [gmx-users] QMMM number of thread

1.- You can only run the MD part in 1 thread, but you can perform the QM step with more procs. Note that, except for MOPAC, for which the library libmopac (see instructions in the website for how to get this) is directly used by the GROMACS code, the QM part consists in a external call to the