kbsezginel / chem-tools-tutorialsLinks
Computational chemistry software tutorials
☆25Updated 6 years ago
Alternatives and similar repositories for chem-tools-tutorials
Users that are interested in chem-tools-tutorials are comparing it to the libraries listed below
Sorting:
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 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…☆46Updated last month
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆83Updated 5 years ago
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last month
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- GROMACS input files☆19Updated 2 years ago
- ☆28Updated 3 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 8 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆75Updated 5 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆44Updated last month
- 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
- A collection of tools for the help with Gaussian 16.☆33Updated 5 years ago
- ☆30Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago