Dear Javier;
Thanks for comprehensive explanations for elusive part of QM/MM calculations. Best Regards, semran 2013/7/19 Javier Cerezo <j...@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. >> ISTANBUL-TURKEI >> > > -- > Javier CEREZO BASTIDA > PhD Student > Physical Chemistry > Universidad de Murcia > Murcia (Spain) > Tel: (+34)868887434 > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > * Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
