palmergroup / hmcwithlammps
☆13Updated 5 years ago
Alternatives and similar repositories for hmcwithlammps:
Users that are interested in hmcwithlammps are comparing it to the libraries listed below
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆21Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 6 months ago
- LAMMPS plugin for AiiDA☆25Updated last week
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆29Updated 5 years ago
- ☆28Updated last week
- computer simulation data analysis package☆17Updated 2 years ago
- ☆34Updated last month
- ☆42Updated 4 years ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆9Updated 10 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 3 months ago
- Repository for material from the 2020 MC/MD Summer Workshop☆11Updated 6 months ago
- ☆11Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- ☆25Updated last week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆22Updated 3 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆25Updated 2 years ago
- CmuMD implementation for PLUMED2☆15Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 3 weeks ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆15Updated 7 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- On-the-fly calculation of Transport Properties☆22Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆30Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆49Updated 2 months ago
- ☆16Updated 3 years ago
- ☆18Updated 7 months ago