advanced-sampling-methods

There are 0 repository under advanced-sampling-methods topic.

wehs7661 / ensemble_md
A python package for performing GROMACS simulation ensembles
advanced-sampling-methods drug-design expanded-ensembles free-energy-calculations molecular-dynamics parallel-computing protein-simulations python replica-exchange statistical-mechanics
Language:Python 13
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 expanded-ensembles free-energy-calculations gromacs metadynamics molecular-dynamics replica-exchange statistical-mechanics tutorials umbrella-sampling
Language:Jupyter Notebook 11
wehs7661 / REMD_analysis
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
advanced-sampling-methods alchemical-free-energy-calculations free-energy-calculations gromacs mbar molecular-dynamics replica-exchange
Language:Python 11
wehs7661 / EXE_analysis
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
advanced-sampling-methods alchemical-free-energy-calculations expanded-ensembles molecular-dynamics
Language:Python 2