dadaoqiuzhi / RMD_Digging
RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.
☆38Updated 2 months ago
Alternatives and similar repositories for RMD_Digging:
Users that are interested in RMD_Digging are comparing it to the libraries listed below
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 5 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 5 years ago
- ☆35Updated last week
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆37Updated last week
- an automatic reaction network generator for reactive molecular dynamics simulation☆79Updated this week
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆52Updated 5 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆50Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆51Updated 3 months ago
- On-the-fly calculation of Transport Properties☆23Updated last year
- updated constant potential plugin for LAMMPS☆38Updated 2 years ago
- [UNMAINTAINED] Lammps data file creation☆25Updated 6 years ago
- ☆26Updated 2 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 5 years ago
- GROMACS input files☆18Updated last year
- 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.☆36Updated last year
- ☆41Updated 10 months ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆25Updated 3 years ago
- CmuMD implementation for PLUMED2☆15Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆30Updated this week
- Constant potential method in LAMMPS☆49Updated last year
- ☆42Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- cp2k postprocessing tools☆65Updated last week
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆19Updated 5 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 2 months ago
- A GROMACS implementation of the ClayFF force field☆32Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago