mholmboe / atomLinks
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
Sorting:
- ☆27Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- ☆43Updated 4 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated last month
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 5 months ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 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
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆22Updated last month
- Convert files from the ATB repository to LAMMPS format☆20Updated 7 months ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 9 months ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- ☆12Updated 2 years ago
- A TCL code for the calculation of mass/number density of a system.☆17Updated 11 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- ☆15Updated 2 years ago
- CmuMD implementation for PLUMED2☆16Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- ☆16Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- LAMMPS plugin for AiiDA☆25Updated this week
- Tutorials related to GPUMD☆27Updated last month
- ☆12Updated 2 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago