Alternatives and similar repositories for LigninBuilder

Users that are interested in LigninBuilder 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
  ☆28Updated last year
• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆12Updated 9 years ago
• selimsami / qforce
  ☆61Updated 5 months ago
• giorginolab / vmd_diffusion_coefficient
  Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD
  ☆36Updated 2 years ago
• mosdef-hub / mbuild_tutorials
  A set of tutorials to introduce new users to mBuild
  ☆11Updated 4 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
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 4 months ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆42Updated 3 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆50Updated last year
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆15Updated 10 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆70Updated this week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 8 months ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆22Updated last year
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 weeks ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆34Updated 2 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• 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…
  ☆49Updated last month
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆22Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• 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 month
• wesbarnett / trappeua
  GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
  ☆13Updated 3 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆95Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated this week
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago