GitHub topics: force-field-optimization
torchmd/mdgrad
Pytorch differentiable molecular dynamics
Language: Python - Size: 215 MB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 172 - Forks: 17
dowlinglab/HFC-FFO
Machine Learning Enabled Development of Accurate Force Fields for Hydrofluorocarbons
Language: Jupyter Notebook - Size: 639 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 3 - Forks: 0
ericchansen/q2mm
Quantum to Molecular Mechanics (Q2MM)
Language: Python - Size: 7.19 MB - Last synced at: 7 days ago - Pushed at: about 2 years ago - Stars: 22 - Forks: 29
mcsorkun/Conformer-Search
A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
Language: Python - Size: 195 KB - Last synced at: over 1 year ago - Pushed at: almost 5 years ago - Stars: 7 - Forks: 4
