simongravelle / atb2lammps
Convert files from the ATB repository to LAMMPS format
☆20Updated 6 months ago
Alternatives and similar repositories for atb2lammps
Users that are interested in atb2lammps are comparing it to the libraries listed below
Sorting:
- ☆43Updated 4 years ago
- ☆27Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- GROMACS input files☆19Updated last year
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated 11 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆22Updated last month
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 3 weeks ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- ☆34Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- On-the-fly calculation of Transport Properties☆25Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- ☆12Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last month
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆21Updated last week
- LAMMPS plugin for AiiDA☆24Updated last week
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 4 months ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated 2 weeks ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 2 months ago