mholmboe / atom
Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems
☆19Updated this week
Alternatives and similar repositories for atom:
Users that are interested in atom are comparing it to the libraries listed below
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated 2 weeks ago
- ☆26Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 2 weeks ago
- ☆16Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 7 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 2 months ago
- ☆42Updated 4 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- ☆11Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆12Updated this week
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- ☆13Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year
- CmuMD implementation for PLUMED2☆15Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆12Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆20Updated 3 months ago
- A code to compute the radial distribution function☆20Updated 5 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- ☆18Updated 6 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- computer simulation data analysis package☆17Updated 2 years ago
- Quick tools for materials chemistry☆15Updated 8 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆20Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago