Welcome to MiMiC

MiMiC is a framework for multiscale modeling in computational chemistry. The aim is to enable flexible and efficient implementations of multiscale simulation methods with support for multiple subsystems through coupling external programs.

Coming soon!

Over the past couple of years, we have worked tirelessly on the new, more general, more flexible, and more efficient version of MiMiC. You might have heard about it from one of us in one of the related talks or poster presentations and we admit that it has indeed took us a while. Yet, after all this time, we are finally nearing a milestone, with MiMiC being sufficiently in shape for you to take it for a spin.

Therefore, stay tuned for an upcoming release of v.0.3.0 in the upcoming months of Q1 of 2026.

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What can you expect?

  • Electrostatic embedding QM/MM

  • Support of a variety of external programs:

    • GROMACS, OpenMM

    • CP2K, CPMD, and Quantum ESPRESSO

  • Efficient computation of interaction terms on GPUs

  • On-the-fly fitting of charges and higher-order multipoles with the extended D-RESP method (xDRESP)

…and many more on-going developments!

If you are interested in looking behind the curtains to track the current status, please feel free to visit our project on GitLab or feel free to get in touch with one of us.