[gmx-users] QMMM number of thread

SEMRAN İPEK semranipek at gmail.com
Fri Jul 19 08:49:29 CEST 2013

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.


semran ipek küskü
Istanbul Medeniyet University
Engineering Physics Dept.

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