Topic: "expanded-ensembles"
choderalab/perses
Experiments with expanded ensembles to explore chemical space
Language: Python - Size: 42.9 MB - Last synced at: 27 days ago - Pushed at: 3 months ago - Stars: 192 - Forks: 50
wehs7661/ensemble_md
A python package for performing GROMACS simulation ensembles
Language: Python - Size: 28.5 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 13 - Forks: 4
wehs7661/enhanced_sampling_tutorials
A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
Language: Jupyter Notebook - Size: 4.93 MB - Last synced at: 6 months ago - Pushed at: 7 months ago - Stars: 11 - Forks: 2
wehs7661/MetaD_EXE_TestSys
A repository for the test systems for the development of alchemical metadynamics
Language: Python - Size: 24.2 GB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 1 - Forks: 0
wehs7661/EXE_analysis
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
Language: Python - Size: 19.5 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0