jayoswald / ibi-coarse-grainingLinks
A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.
☆12Updated 9 years ago
Alternatives and similar repositories for ibi-coarse-graining
Users that are interested in ibi-coarse-graining are comparing it to the libraries listed below
Sorting:
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Constant potential method in LAMMPS☆50Updated last year
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago
- potfit force-matching code☆37Updated last year
- On-the-fly calculation of Transport Properties☆26Updated last year
- [UNMAINTAINED] Lammps data file creation☆26Updated 7 years ago
- ☆37Updated 3 months ago
- Some scripting tools used for lammps input or output☆58Updated 2 weeks ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆40Updated last month
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- Gromacs to Lammps simulation converter☆79Updated last year
- GROMACS input files☆19Updated 2 years ago
- 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…☆55Updated 5 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆43Updated 4 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- ☆27Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆32Updated 4 years ago
- ☆108Updated 2 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.