nanogchen / polyGraft
A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures
☆12Updated 10 months ago
Alternatives and similar repositories for polyGraft:
Users that are interested in polyGraft are comparing it to the libraries listed below
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated this week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆16Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 2 weeks ago
- ☆41Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- ☆62Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆17Updated 6 months ago
- ☆28Updated this week
- Gromacs topology template generator☆15Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆17Updated 8 months ago
- This is the repository corresponding to the TS-tools project.☆21Updated 3 months ago
- OpenMM plugin for simulating electrochemical systems☆15Updated 4 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆18Updated 3 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 7 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 2 months ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- ☆10Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- 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
- High-throughput molecular simulation toolkit☆13Updated last week
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆34Updated this week
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- MLP training for molecular systems☆42Updated this week
- A Python package to compute and analyze transport properties.☆11Updated 6 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆49Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- ☆14Updated 2 years ago