Alternatives and similar repositories for MD2NMR

Users that are interested in MD2NMR are comparing it to the libraries listed below

• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• insilichem / garleek
  QM/MM interfacing in Python
  ☆10Updated 6 years ago
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆11Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated last year
• FragIt / fragit-main
  FragIt main repository
  ☆26Updated 7 months ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆26Updated 2 years ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• calpolyccg / MDSAPT
  SAPT energy calculator built using MDAnalysis and Psi4
  ☆15Updated 6 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 5 months ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last week
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• kzinovjev / string-amber
  Adaptive string method implementation in AmberTools23 and Amber22
  ☆13Updated 10 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 8 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• BioSIM-Research-Group / vmdStore
  The App Store for VMD extensions.
  ☆13Updated 2 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated this week
• lijikun / orca-linux-deployment
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆17Updated 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…
  ☆35Updated 7 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 10 months ago
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆29Updated last month
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆55Updated last week
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆44Updated last month
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago