Alternatives and similar repositories for py-MCMD

Users that are interested in py-MCMD are comparing it to the libraries listed below

• hendrikheinz / INTERFACE-force-field-and-surface-models
  A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
  ☆19Updated last year
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆36Updated 7 years ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆23Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆47Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆23Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated 3 weeks ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆61Updated 4 months ago
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆20Updated 3 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆26Updated 5 years ago
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆26Updated 2 years ago
• WilmerLab / mofun
  ☆25Updated 2 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 3 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 4 months ago
• velocirobbie / make-graphitics
  ☆46Updated 5 years ago
• Isra3l / ligpargen
  ☆78Updated last year
• JelfsMaterialsGroup / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆13Updated 4 months ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆17Updated 4 years ago
• NatLabRockies / m2p
  ☆35Updated 6 months ago
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 6 years ago
• CMMRLab / LUNAR
  ☆51Updated 3 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆63Updated 10 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago