Alternatives and similar repositories for pywindow:

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

• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆33Updated 6 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆18Updated this week
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆36Updated 3 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆47Updated 2 weeks ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆32Updated 6 years ago
• harmsm / md-analysis-tools
  scripts for analyzing molecular dynamics trajectories using VMD
  ☆38Updated 9 years ago
• WilmerLab / mofun
  ☆20Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆15Updated 7 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆16Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆20Updated last year
• lcmd-epfl / cell2mol
  ☆26Updated last week
• mssm-labmmol / pypolybuilder
  ☆27Updated 2 years ago
• mtap-research / PACMAN-charge
  ☆16Updated 3 months ago
• Isra3l / ligpargen
  ☆61Updated last month
• molovol / MoloVol
  MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit…
  ☆23Updated this week
• RagnarB83 / QMprogram-tools
  Various scripts for quantum chemistry (mainly ORCA)
  ☆14Updated 2 years ago
• duartegroup / metallicious
  ☆16Updated 2 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 6 months ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆25Updated 6 months ago
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆8Updated 6 years ago
• leelasd / OPLS-AAM
  Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files
  ☆11Updated 9 years ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 4 months ago
• HITS-MBM / kimmdy
  reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
  ☆12Updated 5 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last week
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆20Updated 6 months ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆29Updated this week
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆23Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago