[gmx-users] QMMM number of thread

Javier Cerezo jcb1 at um.es
Fri Jul 19 09:30:47 CEST 2013

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.


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.

PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434

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