Alternatives and similar repositories for LigninBuilder

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

• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆12Updated 9 years ago
• selimsami / qforce
  ☆61Updated 2 months ago
• mosdef-hub / mbuild_tutorials
  A set of tutorials to introduce new users to mBuild
  ☆11Updated 4 years ago
• wesbarnett / trappeua
  GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
  ☆13Updated 2 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• giorginolab / vmd_diffusion_coefficient
  Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD
  ☆34Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated last week
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆21Updated 10 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated 2 weeks ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• choderalab / integrator-benchmark
  Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…
  ☆13Updated 7 years ago
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• hendrikheinz / INTERFACE-force-field-and-surface-models
  A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
  ☆15Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆75Updated 3 months ago
• AmYingLi / GA4AMOEBA
  Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
  ☆12Updated 7 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated last month
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆67Updated 3 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated last month
• tommason14 / modified_polymatic
  ☆15Updated 3 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆42Updated 3 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 11 months ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆43Updated 6 months ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago