wesbarnett / trappeuaLinks
GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
☆13Updated 2 years ago
Alternatives and similar repositories for trappeua
Users that are interested in trappeua are comparing it to the libraries listed below
Sorting:
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆79Updated this week
- code for single-ended and double-ended molecular GSM☆62Updated last month
- Physical validation of molecular simulations☆56Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- ☆28Updated 3 years ago
- ☆60Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- ☆35Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- MLP training for molecular systems☆52Updated last week
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 11 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆101Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Gromacs Topology Files for common Ionic Liquids☆22Updated 9 months ago
- ☆86Updated last year
- Accelerated sampling framework with autoencoder-based method☆23Updated 5 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- ☆60Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- 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
- QM/MM Study Group☆15Updated 6 years ago