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 -- 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
