Alternatives and similar repositories for nmrformd

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

• selimsami / qforce
  ☆61Updated 4 months ago
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 4 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆65Updated this week
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated last week
• 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.
  ☆22Updated 3 years ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated last week
• simongravelle / pyplot-perso
  Personal functions for making Pyplot Python figures
  ☆19Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 3 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆94Updated last week
• gromacstutorials / gromacstutorials.github.io
  Repository of the gromacstutorials webpage
  ☆12Updated 4 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated 2 weeks ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆34Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated last month
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 2 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆80Updated last week
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆39Updated 4 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated 2 weeks ago
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆13Updated last year
• mdcourse / mdcourse.github.io
  Learn molecular simulation with Python
  ☆15Updated 10 months ago
• jag1g13 / pycgtool
  Generate coarse-grained molecular dynamics models from atomistic trajectories.
  ☆64Updated 2 years ago
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆30Updated 4 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 2 years ago