[gmx-users] QMMM number of thread

SEMRAN İPEK semranipek at gmail.com
Fri Jul 19 09:50:29 CEST 2013

Dear Javier;

Thanks for comprehensive explanations for elusive part of QM/MM

Best Regards,


2013/7/19 Javier Cerezo <jcb1 at um.es>

> 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 QM
> package. In this call, you can use as many procs as you would use in any
> other call to the QM program.
> 2.- As said avobe, yes, the QM program manages its threads and memory
> independently, as it is a external call (except for MOPAC).
> 3.- Needs third party software (Gaussian, ORCA...) or the libmopac library
> provided at compilaton time.
> Javier
> El 19/07/13 08:49, SEMRAN İPEK escribió:
>  Dear Users;
>> I would like to use Gromacs for QM/MM calculations. Up to now md
>> calculations have been proceed without failure. Could you please shed on
>> light on these issues related to the number of threads while using QM/MM
>> interface with any kind of Quantum Chemistry software?
>> 1-How many thread could be used during QM/MM calculation in Gromacs?
>> 2-Does number of threads that are available for calculations depend on the
>> software used for QM?
>> 3-Can GROMACS handle QM/MM calculations by its own or need other
>> simulation
>> package (such as Gaussian, MOPAC, GAMESS) for QM/MM part?
>> I am looking forward your kindly advices.
>> regards,
>> semran ipek küskü
>> Istanbul Medeniyet University
>> Engineering Physics Dept.
> --
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> Physical Chemistry
> Universidad de Murcia
> Murcia (Spain)
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