simongravelle / atb2lammps
Convert files from the ATB repository to LAMMPS format
☆16Updated last month
Related projects ⓘ
Alternatives and complementary repositories for atb2lammps
- ☆39Updated 4 years ago
- ☆24Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆16Updated 5 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- Personal functions for making Pyplot Python figures☆10Updated last month
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated last year
- ☆21Updated last week
- ☆62Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆53Updated 3 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆16Updated last month
- ☆33Updated 3 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆16Updated last month
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- GROMACS input files☆15Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated this week
- LAMMPS plugin for AiiDA☆25Updated this week
- updated constant potential plugin for LAMMPS☆36Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆37Updated this week
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆11Updated 2 years ago
- Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles☆10Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated this week
- CmuMD implementation for PLUMED2☆14Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆23Updated 2 months ago