Bias engineΒΆ
Bias engine for sampling chemical space
Generates the bias for expanded ensemble simulations |
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This class calculates the bias potential for expanded ensemble simulations, using a minimized potential energy as the bias. |
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
Related Topics
- Documentation overview
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