Alternatives and similar repositories for 3rd_workshop_advanced_sampling

Users that are interested in 3rd_workshop_advanced_sampling are comparing it to the libraries listed below

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆56Updated 3 weeks ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆14Updated 2 years ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆63Updated this week
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated last year
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆13Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆59Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆24Updated 2 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆72Updated 2 weeks ago
• Isra3l / ligpargen
  ☆79Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆14Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆42Updated 3 years ago
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated this week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• samuelymei / freeenergy
  ☆45Updated 3 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆99Updated this week
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆45Updated 5 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆64Updated 10 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆47Updated last year
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆15Updated 7 years ago
• invemichele / masterclass-22-03
  Repository of the data for PLUMED Masterclass 22.3
  ☆14Updated last year
• Martini-Force-Field-Initiative / Automartini_M3
  Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible
  ☆33Updated last month
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago