Projects in Awesome Lists tagged with enhanced-sampling

https://github.com/plumed/plumed2

Development version of plumed 2

c-plus-plus enhanced-sampling free-energy molecular-dynamics plugin plumed plumed2 trajectory-analysis

Last synced: 14 May 2025

https://github.com/Colvars/colvars

Collective variables library for molecular simulation and analysis programs

collective-variables enhanced-sampling free-energy gromacs lammps molecular-dynamics namd simulation tinkerhp vmd

Last synced: 10 May 2025

https://github.com/luigibonati/mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations

collective-variables data-driven enhanced-sampling machine-learning python

Last synced: 04 May 2025

https://github.com/danieljsharpe/DISCOTRESS

🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains

continuous-time-markov-chain ctmc dtmc enhanced-sampling k-shortest-paths kinetic-monte-carlo markov-chain markov-chains markov-model markov-process markovian-dynamics network-dynamics random-walk rare-events simulation simulation-algorithms stochastic-processes stochastic-simulation stochastic-simulation-algorithm

Last synced: 26 Mar 2025

https://github.com/craabreu/ufedmm

Unified Free Energy Dynamics (UFED) simulations with OpenMM

collective-variables enhanced-sampling free-energy metadynamics molecular-dynamics openmm

Last synced: 07 Oct 2025

https://github.com/bio-phys/asyncmd

asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computationally costly operations can be performed locally or submitted to a queuing system.

enhanced-sampling molecular-dynamics molecular-dynamics-simulation slurm slurm-cluster

Last synced: 14 Jan 2026

https://github.com/redesignscience/cvpack

Useful Collective Variables for OpenMM

collective-variables enhanced-sampling metadynamics molecular-dynamics openmm

Last synced: 04 Oct 2025

https://github.com/craabreu/openmm-nonbonded-slicing

An OpenMM plugin for slicing nonbonded interactions based on particle classification

alchemical-free-energy enhanced-sampling molecular-dynamics

Last synced: 07 Oct 2025

https://github.com/ssageslabs/openmm-dlext

Plugin for OpenMM providing simulation data wrappers as DLPack data structures

enhanced-sampling miccom openmm openmm-plugin pysages

Last synced: 21 Oct 2025

https://github.com/aditya1707/forcekernel-eabf

Force-kernel eABF: a PLUMED enhanced-sampling plugin that delivers smooth mean-force estimates and free-energy landscapes from the earliest stages of sampling.

abf aimd biophysics collective-variables computational-chemistry eabf enhanced-sampling free-energy-calculations kernel-methods metadynamics molecular-dynamics nadaraya-watson-regression opes plumed rare-events