bussilab / crescale
☆12Updated 2 years ago
Alternatives and similar repositories for crescale:
Users that are interested in crescale are comparing it to the libraries listed below
- ☆27Updated 2 years ago
- ☆43Updated 4 years ago
- CmuMD implementation for PLUMED2☆16Updated last year
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 4 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- A... M... L...☆47Updated 3 years ago
- ☆16Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Convert files from the ATB repository to LAMMPS format☆19Updated 6 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- Personal functions for making Pyplot Python figures☆17Updated 7 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- LAMMPS plugin for AiiDA☆24Updated this week
- A TCL code for the calculation of mass/number density of a system.☆17Updated 10 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 2 weeks ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- GROMACS input files☆19Updated last year
- VMD plugin for manipulating topology information☆36Updated 3 weeks ago