patonlab / Kinisot
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
☆20Updated last year
Alternatives and similar repositories for Kinisot:
Users that are interested in Kinisot are comparing it to the libraries listed below
- python scripts useful to users of computational chemistry software☆40Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 9 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- ☆34Updated this week
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- A collection of tools for the help with Gaussian 16.☆29Updated 5 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆10Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Gromacs Topology Files for common Ionic Liquids☆18Updated 3 months ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆12Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- ☆61Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- 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
- ☆26Updated 2 years ago
- ☆14Updated 2 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last week
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆16Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- ☆17Updated 4 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 8 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆22Updated last year