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Add Enhanced sampling simulation cookbooks #21

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241d4c7
Initial notebook commit + add to index.md
sukritsingh Apr 20, 2023
17a84b1
Add metadynamics run example
sukritsingh Apr 20, 2023
dca2362
Add Umbrella sampling
sukritsingh Apr 20, 2023
8724b30
fix typo
sukritsingh Apr 20, 2023
800773b
Merge branch 'add-enhanced-sampling' of github.com:sukritsingh/openmm…
sukritsingh Apr 21, 2023
4092b16
Reformat for PR #16 + Add Accelerated MD notebook
sukritsingh Apr 21, 2023
a5b4b00
Add Gaussian AMD to cookbooks
sukritsingh Apr 21, 2023
297be35
Add sample log file for GAMD
sukritsingh Apr 21, 2023
055771b
Add metadynamics example
sukritsingh Apr 24, 2023
6ffde6b
Add umbrella sampling example
sukritsingh Apr 24, 2023
37c57b3
Updates to `cookbook.md`
sukritsingh Apr 24, 2023
85f1656
Cleanup of Umbrella Sampling notebook
sukritsingh Apr 26, 2023
cfff999
Add comments on Umbrella sampling notebook
sukritsingh Apr 27, 2023
35aeadb
Clean up GAMD notebook
sukritsingh Apr 27, 2023
3a4b5b4
Add correct equations about GAMD integrator
sukritsingh Apr 27, 2023
75edb94
Additional comments and cleanup to GAMD notebook
sukritsingh Apr 27, 2023
51bb79b
Cleanup GAMD integrator
sukritsingh Apr 27, 2023
e8607c8
Cleanup of AMD notebook to simplify
sukritsingh Apr 27, 2023
38cc44a
Minor edits to AMD notebook
sukritsingh Apr 27, 2023
c9a86e4
AMD notebook integrator edits
sukritsingh Apr 27, 2023
38c5592
Clean up metadynamics notebook
sukritsingh Apr 27, 2023
0e9be60
Remove useless cell in Metadynamics notebook
sukritsingh Apr 27, 2023
eba8cad
Fix minor typo in Umbrella sampling notebook
sukritsingh Apr 27, 2023
e91edc5
Minor language fixes (AMD and Umbrella notebooks)
sukritsingh Apr 27, 2023
ad28f5a
Document/comment on umbrella sampling book
sukritsingh Oct 6, 2023
7fb8272
Add links to MBAR examples
sukritsingh Oct 6, 2023
cbae3ce
umbrella sampling - simple distance printing
sukritsingh Oct 16, 2023
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3 changes: 3 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -141,3 +141,6 @@ cython_debug/
build
.ipynb_checkpoints
openmm

# MacOS specific files
.DS_Store
4 changes: 4 additions & 0 deletions cookbook.md
Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,10 @@ notebooks/cookbook/Changing Temperature and Pressure
notebooks/cookbook/Saving Systems to XML Files
notebooks/cookbook/Merging Molecules
notebooks/cookbook/Adding Hydrogens to Nonstandard Molecules
notebooks/cookbook/Enhanced sampling methods/Accelerated MD
notebooks/cookbook/Enhanced sampling methods/Gaussian Accelerated MD
notebooks/cookbook/Enhanced sampling methods/Metadynamics
notebooks/cookbook/Enhanced sampling methods/Umbrella sampling MD
:::

## Restraints, Constraints, and External Forces
Expand Down
39 changes: 37 additions & 2 deletions index.md
Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,41 @@ These can also be run in Colab, but due to the longer compute time required (ten
hidden: true
maxdepth: 3
---
cookbook.md
tutorials.md
notebooks/cookbook/Changing Temperature and Pressure
notebooks/cookbook/Saving Systems to XML Files
notebooks/cookbook/Merging Molecules
notebooks/cookbook/Adding Hydrogens to Nonstandard Molecules
:::

## Restraints, Constraints, and External Forces

:::{nbgallery}
---
glob: True
caption: Restraints, Constraints, and External Forces
---
notebooks/cookbook/Applying a Constant External Force
notebooks/cookbook/Constraining Atom Positions
notebooks/cookbook/Restraining Atom Positions
notebooks/cookbook/Restraining Dihedrals
:::

## Analysis and System Inspection

:::{nbgallery}
---
glob: True
caption: Analysis and System Inspection
---
notebooks/cookbook/Analyzing Energy Contributions
notebooks/cookbook/Querying Charges and Other Parameters
:::

## Tutorials

:::{nbgallery}
---
glob: True
caption: Tutorials
---
:::
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