yiming-xu / LAMMPS_Simulation
Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
☆27Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for LAMMPS_Simulation
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆12Updated 5 years ago
- ☆32Updated 3 weeks ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆35Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆33Updated 3 years ago
- Examples demonstrating how to reproduce the results in the paper.☆49Updated 2 weeks ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- ☆39Updated 4 years ago
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆28Updated 4 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆37Updated this week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆29Updated this week
- an automatic reaction network generator for reactive molecular dynamics simulation☆67Updated this week
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆11Updated 2 years ago
- potfit force-matching code☆34Updated 9 months ago
- Constant potential method in LAMMPS☆45Updated last year
- LAMMPS plugin for AiiDA☆25Updated this week
- updated constant potential plugin for LAMMPS☆36Updated last year
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆51Updated 5 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆24Updated 2 years ago
- CmuMD implementation for PLUMED2☆14Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆46Updated 10 months ago
- On-the-fly calculation of Transport Properties☆22Updated last year
- ☆24Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- [UNMAINTAINED] Lammps data file creation☆25Updated 6 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆35Updated last year
- ☆21Updated last week