votca ☆
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Description:
Versatile Object-oriented Toolkit for Coarse-graining Applications
Type: Formula  |  Latest Version: 2025.1@3  |  Tracked Since: Nov 2, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: molecular-dynamics simulation coarse-graining computational-chemistry scientific-computing
Install: brew install votca
About:
VOTCA is a specialized toolkit for performing coarse-grained simulations of molecular systems. It provides a robust framework for analyzing atomistic simulations and creating coarse-grained force fields. This enables researchers to simulate larger systems over longer timescales than all-atom models allow.
Key Features:
  • Automated mapping of atomistic to coarse-grained models
  • Tools for calculating effective interactions and potentials
  • Support for iterative Boltzmann inversion and pressure correction
  • Modular C++ and Python API for custom extensions
  • Integration with GROMACS and LAMMPS for MD simulations
Use Cases:
  • Polymer dynamics and self-assembly studies
  • Membrane and lipid bilayer simulations
  • Soft matter and complex fluid modeling
Alternatives:
  • OpenMM – General-purpose MD engine; requires manual implementation of coarse-graining schemes
  • HOOMD-blue – GPU-accelerated particle simulator; focuses on generic coarse-grained models rather than systematic mapping
Version History
Detected Version Rev Change Commit
Jan 22, 2026 1:08am 3 REVISION_ONLY 3d9e482e
Nov 2, 2025 6:42am 1 VERSION_BUMP 7f2709dc
Oct 11, 2025 5:01pm 0 VERSION_BUMP 65b3e6ab
Oct 3, 2025 10:22pm 0 VERSION_BUMP a643e1b9
Oct 3, 2025 4:50pm 0 VERSION_BUMP d4ca9b71
Dec 27, 2024 2:29am 2 VERSION_BUMP 9cab9e5e
Dec 16, 2024 6:40am 1 VERSION_BUMP b9d1ba41
Sep 29, 2024 6:57pm 0 VERSION_BUMP dce05ef9
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