mholmboe / atom
Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems
☆21Updated last week
Alternatives and similar repositories for atom:
Users that are interested in atom are comparing it to the libraries listed below
- ☆43Updated 4 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 4 months ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated 2 weeks ago
- ☆27Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 3 weeks ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Convert files from the ATB repository to LAMMPS format☆19Updated 6 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- ☆12Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆14Updated 6 years ago
- GROMACS input files☆19Updated last year
- Personal functions for making Pyplot Python figures☆16Updated 7 months ago
- CmuMD implementation for PLUMED2☆16Updated last year
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 months ago
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- ☆34Updated 3 weeks ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago
- A code to compute the radial distribution function☆20Updated 6 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated 11 months ago
- [UNMAINTAINED] Lammps data file creation☆26Updated 6 years ago