JelfsMaterialsGroup / pywindowLinks
pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
☆13Updated 4 months ago
Alternatives and similar repositories for pywindow
Users that are interested in pywindow are comparing it to the libraries listed below
Sorting:
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 2 weeks ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- ☆25Updated 2 years ago
- ☆28Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- ☆19Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Updated 6 years ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 2 weeks ago
- Automated calculation of cavity in molecular cages☆24Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Learn molecular simulation with Python