liyuanhe211 / Chemical_Kinetics_Calculator
A simple program to solve the Eyring Equation and first/second order kinetics.
☆20Updated last year
Alternatives and similar repositories for Chemical_Kinetics_Calculator:
Users that are interested in Chemical_Kinetics_Calculator are comparing it to the libraries listed below
- ☆61Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- ☆41Updated 2 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
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 8 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 7 months ago
- A build recipe for Multiwfn on MacOS☆25Updated this week
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 9 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 2 years ago
- MLP training for molecular systems☆42Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Martini 3 small-molecule database☆57Updated 5 months ago
- ☆27Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 2 weeks ago
- Main code repository for the PLUMED-GUI plugin for VMD☆16Updated 2 years ago
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 7 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆49Updated last week
- Gromacs Topology Files for common Ionic Liquids☆18Updated 3 months ago
- ☆37Updated this week
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Gromacs to Lammps simulation converter☆72Updated last year
- ☆26Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆21Updated 3 months ago
- Automated calculation of cavity in molecular cages☆18Updated last week