diff --git a/docs/src/mdrun/analyzer/ee.md b/docs/src/mdrun/analyzer/ee.md index b59fbf3..5f19fa3 100644 --- a/docs/src/mdrun/analyzer/ee.md +++ b/docs/src/mdrun/analyzer/ee.md @@ -3,7 +3,7 @@ - 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** diff --git a/docs/src/mdrun/inputfile.md b/docs/src/mdrun/inputfile.md index 54c24e9..3b4eb46 100644 --- a/docs/src/mdrun/inputfile.md +++ b/docs/src/mdrun/inputfile.md @@ -4,22 +4,21 @@ - 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) @@ -512,7 +511,7 @@ bound_threshold = 3 # threshold for association to dissociation - 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). diff --git a/docs/src/mdrun/overview.md b/docs/src/mdrun/overview.md index 13f4a04..a0ee874 100644 --- a/docs/src/mdrun/overview.md +++ b/docs/src/mdrun/overview.md @@ -69,7 +69,6 @@ loop 0, max_cycle 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. diff --git a/docs/src/quickstart.md b/docs/src/quickstart.md index 56b5a73..c6db3e0 100644 --- a/docs/src/quickstart.md +++ b/docs/src/quickstart.md @@ -44,7 +44,7 @@ pip install -e ".[mdtraj]" ## 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 ```