Alternatives and similar repositories for ForcePy

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

• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆23Updated 3 weeks ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated 2 weeks ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆16Updated 4 years ago
• gitesei / willard-chandler
  Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …
  ☆12Updated 6 years ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• JelfsMaterialsGroup / pywindow
  pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…
  ☆13Updated 2 months ago
• tongzhugroup / NNREAX
  NN PES for reactions.
  ☆11Updated 3 years ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• ADicksonLab / ml4md-jb
  Jupyter book and content for "Machine Learning for Molecular Dynamics" course
  ☆13Updated 3 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• z-gong / mstk
  Molecular simulation toolkit
  ☆18Updated 3 months ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆22Updated 2 months ago
• cmelab / flowerMD
  Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
  ☆22Updated last week
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆17Updated 3 months ago
• RagnarB83 / QMprogram-tools
  Various scripts for quantum chemistry (mainly ORCA)
  ☆14Updated 10 months ago
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 5 years ago
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 11 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 2 weeks ago
• simongravelle / PEGgenerator
  Generate PEG topology for GROMACS and LAMMPS
  ☆25Updated last year
• duartegroup / metallicious
  ☆19Updated last week
• AmYingLi / GA4AMOEBA
  Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
  ☆13Updated 7 years ago
• plumed / conda
  Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)
  ☆11Updated last year
• graeter-group / kimmdy
  Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
  ☆13Updated 2 weeks ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 4 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• hendrikheinz / INTERFACE-force-field-and-surface-models
  A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
  ☆18Updated last year