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.
ISTANBUL-TURKEI
--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434
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