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msibi

Community

Python package for performing multi-state iterative Boltzmann inversion.

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::msibi

Usage Tracking

0.2.1
0.2.0
0.1.0
3 / 8 versions selected
Downloads (Last 6 months): 0

Description

An intuitive python API for developing coarse-grain potentials using the multi-state iterative Boltzmann inversion (MSIBI) method. msibi is able to optimize bond-stretching, bond-bending, non-bonded pairs and bonded dihedral potentials where multiple optimizations can be ran in sequence to create a complete coarse grain forcefield. msibi utilizes the HOOMD-Blue simulation engine, and can therefore run on compatible GPU-hardware. The table potentials created by msibi are useable with LAMMPS, GROMACS, HOOMD-Blue, or any simulation engine that supports tabulated potentials.

About

Summary

Python package for performing multi-state iterative Boltzmann inversion.

Last Updated

Nov 26, 2025 at 20:47

License

MIT

Total Downloads

539

Supported Platforms

noarch