HouGroup / mdgo
A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
☆24Updated last year
Alternatives and similar repositories for mdgo:
Users that are interested in mdgo are comparing it to the libraries listed below
- Development of High-Throughput Polymer Network Atomistic Simulation☆20Updated 4 months ago
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months 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
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- ☆27Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆22Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- MDAnalysis wrapper around Packmol☆31Updated last year
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆52Updated this week
- ☆43Updated 2 years ago
- Molecular simulation toolkit☆14Updated this week
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- ☆26Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆27Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆18Updated last year
- MLP training for molecular systems☆46Updated 2 weeks ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 8 months ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year