grimme-lab / xtbiffLinks
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
☆11Updated 3 years ago
Alternatives and similar repositories for xtbiff
Users that are interested in xtbiff are comparing it to the libraries listed below
Sorting:
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆14Updated 6 months ago
- ☆35Updated 2 weeks ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- ☆30Updated 2 years ago
- A collection of tools for the help with Gaussian 16.☆32Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆45Updated 5 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…☆43Updated 7 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆63Updated last month
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated last year
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated last week
- A lightweight script to make vector images of molecules☆12Updated 3 months ago
- ☆15Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- Gromacs to Lammps simulation converter☆85Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆19Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆68Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 3 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆85Updated 2 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago