vladislavivanistsev / RTIL-FFLinks
Gromacs Topology Files for common Ionic Liquids
☆22Updated last year
Alternatives and similar repositories for RTIL-FF
Users that are interested in RTIL-FF are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆54Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆64Updated this week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- ☆30Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated last month
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- ORCA Python Interface☆103Updated last week
- A homebrew formula for Multiwfn☆24Updated 5 months ago
- A Python package to compute and analyze transport properties.☆16Updated 4 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Force field for ionic liquids☆70Updated 6 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A fully featured ASE calculator for xTB☆22Updated last year
- ☆50Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆110Updated this week
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month