Robust Equilibration Detection
☆27Feb 2, 2026Updated last month
Alternatives and similar repositories for red
Users that are interested in red are comparing it to the libraries listed below
Sorting:
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- Python interface for Enhanced Monte Carlo (EMC)☆23Feb 23, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆46Oct 10, 2025Updated 4 months ago
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 5 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆26Jan 21, 2026Updated last month
- A comprehensive toolkit for predicting free energies☆58Jan 10, 2025Updated last year
- Generate PEG topology for GROMACS and LAMMPS☆25Aug 19, 2024Updated last year
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 8 months ago
- Automated calculation of cavity in molecular cages☆24Dec 7, 2025Updated 2 months ago
- Coarse grain to atomistic molecular coordinate and topology converter☆17Mar 13, 2025Updated 11 months ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 3 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Sep 4, 2024Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆36Updated this week
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Feb 8, 2026Updated 3 weeks ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆10Oct 8, 2021Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Jul 19, 2021Updated 4 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- Row is a command line tool that helps you manage workflows on HPC resources.☆15Updated this week
- A python package for performing GROMACS simulation ensembles☆17Feb 1, 2026Updated last month
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- Software for automated processing of alchemical free energy calculations☆11Nov 7, 2022Updated 3 years ago
- ☆19Feb 6, 2017Updated 9 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- The Open Free Energy toolkit☆253Feb 23, 2026Updated last week
- MDAnalysis tool to calculate membrane curvature.☆35Jul 25, 2025Updated 7 months ago
- A tool for visualizing Martini force field simulations in VMD☆22Aug 22, 2025Updated 6 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆13Jan 12, 2026Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 2 weeks ago
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- Computational materials design, with less code.☆13Feb 19, 2026Updated last week
- An interoperable Python framework for biomolecular simulation.☆146Updated this week
- Builder for molecular systems☆17Feb 3, 2026Updated 3 weeks ago
- Winter is coming...☆14Jan 23, 2019Updated 7 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆18Sep 10, 2021Updated 4 years ago
- Flexible storage of chemical topology for molecular simulation☆68Updated this week
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.☆16Updated this week
- ☆62Dec 10, 2025Updated 2 months ago