expanded-ensembles

There are 0 repository under expanded-ensembles topic.

choderalab / perses
Experiments with expanded ensembles to explore chemical space
molecular-design python molecular-dynamics free-energy-perturbation simulation expanded-ensembles openmm relative-free-energy
Language:Python 174
wehs7661 / ensemble_md
A python package for performing GROMACS simulation ensembles
advanced-sampling-methods free-energy-calculations molecular-dynamics statistical-mechanics expanded-ensembles parallel-computing python replica-exchange drug-design protein-simulations
Language:Python 11
wehs7661 / advanced_sampling_tutorials
A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
advanced-sampling-methods free-energy-calculations gromacs molecular-dynamics statistical-mechanics tutorials expanded-ensembles metadynamics replica-exchange umbrella-sampling
Language:Jupyter Notebook 8
wehs7661 / EXE_analysis
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
molecular-dynamics expanded-ensembles alchemical-free-energy-calculations advanced-sampling-methods
Language:Python 1
wehs7661 / MetaD_EXE_TestSys
A repository for the test systems for the development of alchemical metadynamics
metadynamics alchemical-free-energy-calculations expanded-ensembles molecular-dynamics-simulation
Language:Python 1