velocirobbie / GraFF
A Graphene and Graphite Forcefield for LAMMPS
☆12Updated 5 years ago
Alternatives and similar repositories for GraFF:
Users that are interested in GraFF are comparing it to the libraries listed below
- Lammps tutorial: graphene simulations☆31Updated 4 years ago
- ☆42Updated 4 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- ☆14Updated 3 months ago
- Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity☆16Updated 4 years ago
- GROMACS input files☆19Updated last year
- Automatically exported from code.google.com/p/elba-lammps☆19Updated 9 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆31Updated 5 years ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆17Updated 9 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆39Updated this week
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆36Updated 3 years ago
- ☆37Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆30Updated 4 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Updated 3 years ago
- This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally,…☆13Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆15Updated 7 months ago
- potfit force-matching code☆34Updated last year
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆40Updated 3 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆31Updated 7 years ago
- ☆14Updated 8 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 3 months ago
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago