Alternatives and similar repositories for mcmd_summer_2022

Users that are interested in mcmd_summer_2022 are comparing it to the libraries listed below

• MDAnalysis / transport-analysis
  A Python package to compute and analyze transport properties.
  ☆13Updated 9 months ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated 2 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆18Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 10 months ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆11Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated last year
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆21Updated 6 months ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆13Updated 2 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆20Updated 2 months ago
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆19Updated 2 years ago
• icomse / 9th_workshop_ml_for_molecules
  Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
  ☆12Updated last month
• Iourarum / GOPY
  ☆27Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• bio-phys / cnt-martini
  Generates Martini models for open carbon nanotubes to use with Gromacs.
  ☆15Updated 3 years ago
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆12Updated last year
• mssm-labmmol / pypolybuilder
  ☆27Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆47Updated last week
• Jan8be / metadynminer.py
  Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…
  ☆15Updated 7 months ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 4 years ago
• mccg-pas / group-wiki
  ☆14Updated 2 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆31Updated 2 years ago
• tommason14 / modified_polymatic
  ☆12Updated 2 years ago
• WilmerLab / mofun
  ☆22Updated 2 years 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…
  ☆33Updated 6 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆19Updated 8 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 8 months ago