Alternatives and similar repositories for pyMolDyn

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

• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• TheoChem-VU / PyFrag
  ☆20Updated last month
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆17Updated 2 years ago
• loriab / qcdb
  Databases and Interoperability in Quantum Chemistry
  ☆13Updated 7 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆62Updated last week
• lcmd-epfl / cell2mol
  ☆26Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• molmod / molmod
  MolMod is a collection of molecular modelling tools for python.
  ☆58Updated last year
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 9 months ago
• Matgenix / turbomoleio
  Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…
  ☆20Updated 5 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆48Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆48Updated 8 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆52Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 8 months ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆35Updated last year
• selimsami / qforce
  ☆60Updated last week
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated 11 months ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆35Updated 4 years ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆34Updated 3 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…
  ☆34Updated 6 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 11 months ago
• mpds-io / mpds-api
  Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…
  ☆27Updated last month
• scotthartley / blmol
  A script for importing molecular geometries into Blender
  ☆36Updated 3 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• SINGROUP / matid
  MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…
  ☆23Updated last year
• qcxms / QCxMS
  Quantum mechanic mass spectrometry calculation program
  ☆47Updated 7 months ago
• WilmerLab / mofun
  ☆22Updated 2 years ago