Experiments with expanded ensembles to explore chemical space
python
simulation
molecular-dynamics
openmm
molecular-design
free-energy-perturbation
expanded-ensembles
relative-free-energy
-
Updated
Dec 19, 2023 - Python
Experiments with expanded ensembles to explore chemical space
A python package for performing GROMACS simulation ensembles
A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
A repository for the development of data analysis tools for expanded ensemble (EXE) simulations
A repository for the test systems for the development of alchemical metadynamics
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