Alternatives and similar repositories for jwsProcessor

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

• kzfm / pygamess
  GAMESS wrapper for Python
  ☆47Updated 2 months ago
• kaityo256 / mdstep
  分子動力学法ステップ・バイ・ステップ
  ☆17Updated 6 years ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆32Updated 3 months ago
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆17Updated last year
• MasatakaYm / Molecular-Simulation
  分子シミュレーションの理論や関連するトピックをまとめたノート
  ☆27Updated last year
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• MDAnalysis / panedr
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆33Updated 3 months ago
• ricalmang / chemxls
  Chemxls can recursively analyze directories and mine data from some of the most common computational chemistry input and output files. Th…
  ☆20Updated 4 years ago
• lithium0003 / JSME_ipywidget
  JSME Molecule Editor ipywidget for jupyter notebook
  ☆12Updated 7 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated last year
• MDAnalysis / MDAKits
  The MDAnalysis Toolkits Registry
  ☆19Updated last week
• jhenin / qwrap
  Fast PBC wrapping and unwrapping for VMD
  ☆24Updated last year
• LoLab-MSM / PyBILT
  Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.
  ☆26Updated 4 years ago
• t- / acpype
  Automatically exported from code.google.com/p/acpype
  ☆12Updated 10 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆74Updated 3 weeks ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 months ago
• rmcgibbo / pyvdwsurface
  Molecular (Van der Waals) surface.
  ☆19Updated 11 years ago
• cgmartini / martinize.py
  Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.
  ☆40Updated 3 years ago
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated 2 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…
  ☆82Updated 2 months ago
• bio-phys / PyDHAMed
  Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
  ☆20Updated 7 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated last month
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated last week
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆53Updated last month
• dkratzert / FinalCif
  A CIF file finalizer for small molecule crystallography with as much automation as possible.
  ☆21Updated 3 weeks ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆105Updated 8 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated 2 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated last week
• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated 2 years ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 4 years ago