expanded-ensembles

There are 5 repositories under expanded-ensembles topic.

choderalab/perses
Experiments with expanded ensembles to explore chemical space
Language:Python184 21 64950
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 Notebook13 1 02
wehs7661/ensemble_md
A python package for performing GROMACS simulation ensembles
Language:Python13 1 274
wehs7661/EXE_analysis
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
Language:Python2 2 00
wehs7661/MetaD_EXE_TestSys
A repository for the test systems for the development of alchemical metadynamics
Language:Python1 3 00