hendrikheinz / INTERFACE-force-field-and-surface-modelsLinks
A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
☆18Updated last year
Alternatives and similar repositories for INTERFACE-force-field-and-surface-models
Users that are interested in INTERFACE-force-field-and-surface-models are comparing it to the libraries listed below
Sorting:
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 6 years ago
- ☆45Updated 5 years ago
- Code and examples to compute IR spectra from normal mode analysis☆14Updated 3 years ago
- ☆16Updated 3 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 2 weeks ago
- ☆30Updated 2 years ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆44Updated this week
- ☆48Updated 3 weeks ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆39Updated 4 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 11 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- A Set of Tutorials for the LAMMPS Simulation Package☆37Updated last month
- ☆28Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- ☆24Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- ☆48Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Updated last year
- Convert PDB files to LAMMPS data and force field files.☆18Updated 8 years ago