ensemble_md

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Getting started:

1. Introduction
2. Installation
3. Testing

Theory:

1. Basic idea
2. REXEE configuration
3. State transitions in REXEE simulations
4. Proposal schemes
5. Correction schemes
6. Free energy calculations

Launching REXEE simulations:

1. Command-line interface (CLI)
2. Implemented workflow
3. Input YAML parameters
4. Input MDP parameters
5. Some rules of thumb

Tutorials:

Tutorial 1: Launching a REXEE simulation
Tutorial 2: Analyzing a REXEE simulation
Tutorial 3: Multi-topology REXEE (MT-REXEE) simulations

API documentation:

ensemble_md.replica_exchange_EE
ensemble_md.analysis
ensemble_md.utils

References:

References

ensemble_md

Tutorial 2: Analyzing a REXEE simulation
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Tutorial 2: Analyzing a REXEE simulation

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