vladislavivanistsev / RTIL-FF
Gromacs Topology Files for common Ionic Liquids
☆18Updated 2 months ago
Alternatives and similar repositories for RTIL-FF:
Users that are interested in RTIL-FF are comparing it to the libraries listed below
- MLP training for molecular systems☆41Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 4 months ago
- Repository for material from the 2020 MC/MD Summer Workshop☆11Updated 6 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- ☆24Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- MDAnalysis wrapper around Packmol☆29Updated last year
- ☆10Updated this week
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- ☆39Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 8 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Python implementation of the umbrella integration method for potential of mean force (PMF) calculations☆15Updated 5 years ago
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆26Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆22Updated 3 years ago
- QM/MM Study Group☆13Updated 6 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆47Updated last month
- ☆27Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago