Alternatives and similar repositories for mosdef_cassandra

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

• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆46Updated last year
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆77Updated this week
• selimsami / qforce
  ☆60Updated last week
• mosdef-hub / mosdef-workflows
  Sample molecular simulation workflows using a MoSDeF and community tools
  ☆14Updated 2 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆48Updated last year
• GOMC-WSU / MoSDeF-GOMC
  MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC
  ☆16Updated 4 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆53Updated 11 months ago
• MDAnalysis / panedr
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆33Updated 8 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆62Updated last week
• paduagroup / clandp
  Force field for ionic liquids
  ☆65Updated last month
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆59Updated 2 months ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆53Updated last year
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆82Updated last week
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 9 months ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated last year
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last week
• chrisjsewell / PyGauss
  An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
  ☆26Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 2 months ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 3 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• rsdefever / GenStrIde
  A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G …
  ☆17Updated 5 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 8 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year