Massively parallel hybrid quantum mechanics/classical mechanics simulations of biomolecular processes

  • Date:

    July 12

  • Speaker:

    Paolo Carloni (Forschungszentrum Jülich, Germany)

  • Time:

    11:20  - 11:55

  • With the  arrival of exascale machines this and next year, there is an ever growing need to  developing  more and more efficient HPC biomolecular simulation codes. Here, we will illustrate basic principles and first biophysical applications of a massively parallel  QM/MM interface,  called MiMiC, between the GROMACS and CPMD codes, developed by a network of European institutions including Juelich. The talk will close with a perspective of using machine learning to further speed up the calculations.