This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.
☆14Apr 12, 2018Updated 7 years ago
Alternatives and similar repositories for checkensemble
Users that are interested in checkensemble are comparing it to the libraries listed below
Sorting:
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆44Mar 6, 2026Updated 2 weeks ago
- Physical validation of molecular simulations☆58Jan 5, 2026Updated 2 months ago
- A software for Simulated Moving Bed (SMB) chromatographic processes☆11Mar 24, 2023Updated 2 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- persistent, pythonic trees for heterogeneous data☆33May 20, 2022Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Feb 24, 2023Updated 3 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- This plugin enables VMD to display data stored in h5 files that are structured according to the H5MD specifications (http://nongnu.org/h5…☆11May 22, 2019Updated 6 years ago
- Library for chemical kinetics in homogeneous or isotropically symmetric inhomogenous systems.☆15May 6, 2023Updated 2 years ago
- Python tools for VMD☆10Jun 3, 2018Updated 7 years ago
- Winter is coming...☆14Jan 23, 2019Updated 7 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Detailed explanation and c++ implementation of DC3 algorithm.☆13Oct 22, 2022Updated 3 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Tools for estimating and analyzing Markov state models☆41Aug 15, 2022Updated 3 years ago
- LOOS: a lightweight object-oriented structure analysis library☆128Updated this week
- Python wrapper around odeint (from the boost C++ library)☆20Aug 7, 2025Updated 7 months ago
- Dynamic Flux Balance analysis in Python☆11Jan 22, 2016Updated 10 years ago
- ☆10Sep 16, 2020Updated 5 years ago
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- Bayesian inference of conformational populations☆13Jun 11, 2025Updated 9 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated 9 months ago
- Python library for fitting massive mixture models using DP priors and GPU computation.☆23Apr 7, 2016Updated 9 years ago
- An example how to convert numpy arrays to ctypes 2D and 3D arrays, parse them to C, and get them back after running a C function.☆13Feb 2, 2017Updated 9 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 3 years ago
- A VMD script to calculate side-chain and backbone dihedrals (torsion angles)☆14Jun 4, 2016Updated 9 years ago
- Lennard Jones Molecular Dynamics in C++☆14Jun 17, 2016Updated 9 years ago
- Computes the Henry coefficient of methane in IRMOF-1☆10Oct 5, 2021Updated 4 years ago
- Systematic force field optimization.☆158Updated this week
- ☆15Feb 17, 2019Updated 7 years ago
- ☆19Nov 26, 2022Updated 3 years ago
- C++ implementation of the Diffusion Map, with Python bindings☆10Aug 22, 2017Updated 8 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Jun 6, 2024Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆47Sep 29, 2021Updated 4 years ago
- Open-source implementation of PC-SAFT equation of state☆12Oct 20, 2022Updated 3 years ago
- Axel Kohlmeyer's development repository of the LAMMPS MD software package☆12Updated this week