Sampler stackΒΆ
Samplers for driving sampling over conformations or chemical states.
ThermodynamicState |
|
SamplerState |
|
GHMCIntegrator |
|
MCMCSampler |
|
ExpandedEnsembleSampler |
|
SAMSSampler |
|
MultiTargetDesign |
|
ProtonationStateSampler |
perses
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine
Navigation
Contents:
- Alchemical transformations
- Bias engine
- Molecular geometry generation via RJMC
- Sampler stack
- Storage handling
- Analysis
