Alternatives and similar repositories for py-MCMD:

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

• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated 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…
  ☆32Updated 6 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 8 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 7 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆48Updated last week
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆16Updated 2 years ago
• mssm-labmmol / pypolybuilder
  ☆27Updated 2 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆27Updated 7 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆31Updated 3 weeks ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated last week
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆23Updated 3 years ago
• duartegroup / metallicious
  ☆16Updated 3 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 6 months ago
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆24Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• hendrikheinz / INTERFACE-force-field-and-surface-models
  A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
  ☆12Updated last year
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆18Updated this week
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated last week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆48Updated last month
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆33Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆37Updated 9 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆62Updated 2 weeks ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆17Updated last month
• Isra3l / ligpargen
  ☆61Updated last month
• JelfsMaterialsGroup / pywindow
  pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆12Updated 6 years ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆24Updated last year