CMMRLab / LUNAR
☆21Updated last week
Related projects ⓘ
Alternatives and complementary repositories for LUNAR
- ☆24Updated last year
- CmuMD implementation for PLUMED2☆14Updated last year
- ☆28Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 3 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆46Updated 10 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated 2 weeks ago
- Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.☆10Updated last year
- This software is a general purpose classical simulation package.☆46Updated last week
- Heat capacity predictor for porous materials☆13Updated 5 months ago
- ☆15Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆19Updated 3 years ago
- ☆32Updated 3 weeks ago
- ☆48Updated 3 years ago
- ☆39Updated 4 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆11Updated 3 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆12Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- On-the-fly calculation of Transport Properties☆22Updated last year
- updated constant potential plugin for LAMMPS☆36Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆11Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆15Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆15Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago