orlandoacevedo / IL
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
☆58Updated 7 months ago
Alternatives and similar repositories for IL:
Users that are interested in IL are comparing it to the libraries listed below
- Gromacs to Lammps simulation converter☆74Updated last year
- A... M... L...☆48Updated 3 years ago
- Force field for ionic liquids☆62Updated 7 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- code for single-ended and double-ended molecular GSM☆55Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆90Updated 5 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆72Updated 2 weeks ago
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- MLP training for molecular systems☆43Updated last week
- ☆57Updated 3 months ago
- VMD plugin for manipulating topology information☆36Updated 2 months ago
- ☆35Updated last month
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- ☆34Updated last week
- Thermal and photochemical reaction path optimization and discovery☆61Updated 10 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆26Updated 4 years ago
- ☆62Updated 3 months ago
- AI-enhanced computational chemistry☆77Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆51Updated last year
- ☆26Updated last year
- ☆41Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆69Updated 7 months ago