kbsezginel / chem-tools-tutorials
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
- A wrapper to run xtb inside Gaussian.☆21Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- MLP training for molecular systems☆46Updated 3 weeks ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated this week
- tmQM dataset files☆53Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆69Updated this week
- MDAnalysis wrapper around Packmol☆31Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 4 months ago
- Polarisable force field for ionic liquids☆16Updated 5 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆21Updated last year
- code for single-ended and double-ended molecular GSM☆56Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- python scripts useful to users of computational chemistry software☆41Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 7 months ago