Alternatives and similar repositories for openmm-plumed

Users that are interested in openmm-plumed are comparing it to the libraries listed below

• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆68Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated 2 weeks ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆45Updated 4 years ago
• maccallumlab / martini_openmm
  ☆54Updated 2 years ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆60Updated 9 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆42Updated 3 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆98Updated 3 weeks ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 2 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆63Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆95Updated last month
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆81Updated last month
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆53Updated 4 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆108Updated 2 months ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆61Updated last week
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆45Updated last week
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated 2 years ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆61Updated 4 months ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆35Updated 3 years ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 6 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆72Updated this week
• Isra3l / ligpargen
  ☆66Updated 5 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆76Updated last year
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated 9 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated last year