Alternatives and similar repositories for RAVE

Users that are interested in RAVE are comparing it to the libraries listed below

• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated 8 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated 3 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆70Updated 2 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 9 months ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆46Updated 4 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆61Updated 10 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆52Updated 9 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆41Updated last month
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• spiwokv / anncolvar
  Collective variables by artificial neural networks
  ☆9Updated 3 years ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated this week
• wehs7661 / ensemble_md
  A python package for performing GROMACS simulation ensembles
  ☆13Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆73Updated this week
• invemichele / masterclass-22-03
  Repository of the data for PLUMED Masterclass 22.3
  ☆13Updated 11 months ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆28Updated 2 years ago
• Isra3l / ligpargen
  ☆66Updated 6 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 3 weeks ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆35Updated 3 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆19Updated 9 months ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆39Updated 2 years ago