merrygoat / bks-silica
Simulations of BKS silica in LAMMPS
☆11Updated 6 years ago
Alternatives and similar repositories for bks-silica:
Users that are interested in bks-silica are comparing it to the libraries listed below
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 3 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆37Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- ☆42Updated 4 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆19Updated 2 weeks ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last week
- ☆16Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- ☆19Updated 10 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆19Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- ☆37Updated last month
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 3 months ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆17Updated 4 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆20Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆16Updated 6 months ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆16Updated 10 months ago
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- Massively parallel vibrational mode calculator.☆23Updated 7 months ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆28Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆31Updated 5 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 8 months ago
- A collection of Python codes to calculate physical properties from molecular dynamics simulations.☆14Updated 6 months ago