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2 changes: 1 addition & 1 deletion docs/src/mdrun/analyzer/ee.md
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- Snapshots of each cycle are projected onto a 4-dimensional principal component spaces (PCs). Its convex hull is computed and the initial structure of the next cycle is selected from the polygon's vertices.
- Usage Example
- Sampling a wide range of phase space without knowing the reference structure
- See [here](inputfile.md#edgeexpansion) for an example input file.
- See [here](../inputfile.md#edgeexpansion) for an example input file.

#### keywords
- **type: str, required**
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33 changes: 16 additions & 17 deletions docs/src/mdrun/inputfile.md
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- input file must be in [toml format](https://toml.io/en/).

*Contents*
- [Input file](#input-file)
- [sample input file](#sample-input-file)
- [basic option](#basic-option)
- [simulator option](#simulator-option)
- [Gromacs](#gromacs)
- [Amber](#amber)
- [NAMD](#namd)
- [analyzer option](#analyzer-option)
- [Target](#target)
- [RMSD](#rmsd)
- [Association](#association)
- [Dissociation](#dissociation)
- [EdgeExpansion](#edgeexpansion)
- [A\_D](#a_d)
- [Template](#template)
- [hidden option (No need to specify)](#hidden-option-no-need-to-specify)
- [sample input file](#sample-input-file)
- [basic option](#basic-option)
- [simulator option](#simulator-option)
- [Gromacs](#gromacs)
- [Amber](#amber)
- [NAMD](#namd)
- [analyzer option](#analyzer-option)
- [Target](#target)
- [RMSD](#rmsd)
- [Association](#association)
- [Dissociation](#dissociation)
- [EdgeExpansion](#edgeexpansion)
- [A\_D](#a_d)
- [Template](#template)
- [hidden option (No need to specify)](#hidden-option-no-need-to-specify)

## sample input file
- please check [here](https://github.com/Kitaolab/PaCS-Toolkit/tree/main/jobscripts)
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- Number of frames to skip when ranking CVs
- **threshold: float, required**
- CV threshold for determining to terminate a trial
> Template type is a type that can be defined by the user. It is possible to include user-specific variables in input.toml, and these variables can be used in template type in which they are defined. For more information, click [here](reference/template.md).
> Template type is a type that can be defined by the user. It is possible to include user-specific variables in input.toml, and these variables can be used in template type in which they are defined. For more information, click [here](./analyzer/template.md).
</details>

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1 change: 0 additions & 1 deletion docs/src/mdrun/overview.md
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end
```

- Below is an overview of each component. If necessary, see [Reference](reference.md) for more information on each component.
- simulator
- The simulator performs one short MD on the starting structure in cycle 0.
- In the other cycles, it executes n_replica short MDs, starting from the top-ranking structure of each cycle.
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2 changes: 1 addition & 1 deletion docs/src/quickstart.md
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## Step3: Preparing input file for PaCS-MD
- PaCS-MD requires **a toml format input file.** Please make input.toml
- Please adjust the above settings as needed.
- For more information about this file, please refer to [input file](reference/inputfile.md).
- For more information about this file, please refer to [input file](./mdrun/inputfile.md).
```shell
vim input.toml
```
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