About

Some history and other things about MiMiC…

Current Features

MiMiC currently supports using CPMD as the main driver (e.g., for running an MD simulation) and for calculating subsystem contributions it has interfaces CPMD, CFOUR, and GROMACS. Using the currently supported programs it is possible to run electrostatic-embedding QM/MM MD simulations where CPMD or CFOUR can be used as the QM engine and GROMACS as the MM engine.

Supported Platforms

The following lists are compiled based on our own tests and thus may not be exhaustive.

Operating Systems:

  • Linux

  • MacOS

Compiler suites:

  • GCC

  • Intel

MPI implementations:

  • MPICH

  • OpenMPI

  • Intel MPI

Todo

Add versions

Release Notes

There are no releases yet…

Known Issues

Todo

To be added…

License

Copyright (C) 2021 Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Paolo Carloni, and Ursula Röthlisberger.

MiMiC is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

MiMiC is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with this program. If not, see http://www.gnu.org/licenses/.

Citation

Please cite these papers if you use MiMiC in your work:

  1. J. M. H. Olsen, V. Bolnykh, S. Meloni, E. Ippoliti, M. P. Bircher, P. Carloni, U. Rothlisberger, MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry, J. Chem. Theory Comput. 15, 3810–3823 (2019). DOI: 10.1021/acs.jctc.9b00093

  2. V. Bolnykh, J. M. H. Olsen, S. Meloni, M. P. Bircher, E. Ippoliti, P. Carloni, U. Rothlisberger, Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC, J. Chem. Theory Comput. 15, 5601–5613 (2019). DOI: 10.1021/acs.jctc.9b00424

In addition, in the interest of reproducibility, we ask that you also cite the software as follows (remembering to update the version number and DOI according to the version that was used):

J. M. H. Olsen, V. Bolnykh, S. Meloni, E. Ippoliti, P. Carloni, and U. Rothlisberger, MiMiC: A Framework for Multiscale Modeling in Computational Chemistry (v0.1.0), GitLab, 2021. DOI: 10.5281/zenodo.5024023. See https://mimic-project.org/.

V. Bolnykh, J. M. H. Olsen, S. Meloni, E. Ippoliti, P. Carloni, and U. Rothlisberger, MiMiC Communication Library (v2.0.0), GitLab, 2021. DOI: 10.5281/zenodo.5035085. See https://mimic-project.org/.

For your convenience here are BibTeX entries that you can use

@article{mimic-1,
  title = {{MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry}},
  author = {Olsen, J{\'o}gvan Magnus Haugaard and Bolnykh, Viacheslav and
            Meloni, Simone and Ippoliti, Emiliano and Bircher, Martin P. and
            Carloni, Paolo and Rothlisberger, Ursula},
  journal = {J. Chem. Theory Comput.},
  volume = {15},
  number = {6},
  pages = {3810--3823},
  month = {jun},
  year = {2019},
  url = {https://doi.org/10.1021/acs.jctc.9b00093},
  doi = {10.1021/acs.jctc.9b00093}
}

@article{mimic-2,
  title = {{Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC}},
  author = {Bolnykh, Viacheslav and Olsen, J{\'o}gvan Magnus Haugaard and
            Meloni, Simone and Bircher, Martin P. and Ippoliti, Emiliano and
            Carloni, Paolo and Rothlisberger, Ursula},
  journal = {J. Chem. Theory Comput.},
  volume = {15},
  number = {10},
  pages = {5601--5613},
  month = {oct},
  year = {2019},
  url = {https://doi.org/10.1021/acs.jctc.9b00424},
  doi = {10.1021/acs.jctc.9b00424}
}

@misc{mimic:0.1.0,
  author = {Olsen, J{\'o}gvan Magnus Haugaard and Bolnykh, Viacheslav and
            Meloni, Simone and Ippoliti, Emiliano and Carloni, Paolo and
            Rothlisberger, Ursula},
  title = {MiMiC: A Framework for Multiscale Modeling in Computational Chemistry (v0.1.0)},
  publisher = {GitLab},
  year = {2021},
  doi = {10.5281/zenodo.5024023},
  note = {See https://mimic-project.org/}
}

@misc{mcl:2.0.0,
  author = {Bolnykh, Viacheslav and Olsen, J{\'o}gvan Magnus Haugaard and
            Meloni, Simone and Ippoliti, Emiliano and Carloni, Paolo and
            Rothlisberger, Ursula},
  title = {MiMiC Communication Library (v2.0.0)},
  publisher = {GitLab},
  year = {2021},
  doi = {10.5281/zenodo.5024023},
  note = {See https://mimic-project.org/}
}