Package to run atomic / molecular Monte Carlo simulations
☆21Feb 17, 2026Updated last week
Alternatives and similar repositories for ParticlesMC
Users that are interested in ParticlesMC are comparing it to the libraries listed below
Sorting:
- A system-agnostic approach to Monte Carlo simulations☆34Feb 3, 2026Updated 3 weeks ago
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 5 months ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆18Nov 21, 2019Updated 6 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Aug 19, 2025Updated 6 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆23Feb 25, 2019Updated 7 years ago
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Updated this week
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- The future of Packmol☆40Feb 13, 2026Updated 2 weeks ago
- PFAScreen is an open-source Python based non-target screening software tool to prioritize potential PFAS features in raw data from LC- o…☆15Jan 28, 2026Updated 3 weeks ago
- This is a mirror, please report bugs to☆11Updated this week
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- ☆10Oct 14, 2025Updated 4 months ago
- ☆29Jan 15, 2026Updated last month
- Simulations of BKS silica in LAMMPS☆13Nov 21, 2018Updated 7 years ago
- ☆40Jan 23, 2026Updated last month
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Constant pH simulation with OpenMM☆18Mar 26, 2025Updated 11 months ago
- Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of p…☆13Feb 26, 2024Updated 2 years ago
- Multidimensional arrays for C++. (Not an official Boost library) \\ This is a mirror of gitlab.com/correaa/boost-multi☆13Updated this week
- The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based…☆17May 11, 2020Updated 5 years ago
- Fitting interatomic potential for molecular dynamics☆13Sep 3, 2021Updated 4 years ago
- A Python library for polymerization kinetics and related chemical engineering calculations.☆17Dec 31, 2025Updated last month
- I accidentally built an HTML templating engine in Julia☆11Apr 6, 2022Updated 3 years ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆51Nov 4, 2025Updated 3 months ago
- ☆13Dec 17, 2025Updated 2 months ago
- A sphinx-doc extension that allows you to write LaTeX algorithm directly inside sphinx-doc☆10May 1, 2022Updated 3 years ago
- ☆17Nov 19, 2024Updated last year
- A Julia interface to a distributed task-based workflow management system☆16Jan 19, 2026Updated last month
- New version of dft-book for Quantum Espresso☆47Mar 23, 2020Updated 5 years ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- Generates a voronoi diagram with periodic boundaries☆15May 17, 2017Updated 8 years ago
- A set of tools for analyzing molecular dynamics simulations☆12Feb 5, 2026Updated 3 weeks ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated 11 months ago
- ☆11Jan 1, 2019Updated 7 years ago
- A high-performance toolkit for quantum and classical chemistry calculations.☆36Updated this week
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated last month