Logo of FMM Constant pH implementation

GROMACS FMM & Constant pH #

This website contains documentation and tutorials for the GROMACS Fast Multipole Method (FMM) and Constant pH MD code. Our software is a fork of the GROMACS Molecular Dynamics package, enabling FMM electrostatics and dynamic protonation (constant pH) MD simulations for biomolecular system simulations.

Website under construction

Please note that some information may be missing, outdated, or inaccurate for the current version of the code.

Getting Started #

We recommend the following resources:

Install our FMM & Constant pH GROMACS implementation using our installation guide
Download a constant pH-enabled force field
Explore Constant pH simulations with our GROMACS Lysozyme tutorial
Additional tutorials and examples coming soon

Credits #

This software package was made possible by work by members of the Theoretical and Computational Biophysics group led by Prof. Dr. Helmut Grubmüller at the Max Planck Institute for Multidisciplinary Science (MPI-NAT), part of the network of institutes of the Max Planck Society.

If you find this software useful, please cite the following article:

@article{briand2024constant,
  title={Constant pH Simulation with FMM Electrostatics in GROMACS.(A) Design and Applications},
  author={Briand, Eliane and Kohnke, Bartosz and Kutzner, Carsten and Grubmüller, Helmut},
  journal={Journal of Chemical Theory and Computation},
  year={2024},
  publisher={ACS Publications}
}

@article{kohnke2024constant,
  title={Constant pH Simulation with FMM Electrostatics in GROMACS.(B) GPU Accelerated Hamiltonian Interpolation},
  author={Kohnke, Bartosz and Briand, Eliane and Kutzner, Carsten and Grubmüller, Helmut},
  journal={Journal of Chemical Theory and Computation},
  year={2024},
  publisher={ACS Publications}
}

Supplementary informations #

Non-pdf files accompagnying the preprints

Force fields distribution: see our a constant pH-enabled force field
PDB files and MDP templates used in these manuscripts (Search and replace $$$$ with the relevant parameters)