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Task list here General onboarding checklist Joining the team

Done

Walk through smirnoff99Frosst repo structure

FF14SB repo could use this as a template
https://github.com/openforcefield/smirnoff99Frosst/
- Releases:
  Github link macro
  link https://github.com/openforcefield/smirnoff99Frosst/releases
- Release process:
  Github link macro
  link https://github.com/openforcefield/smirnoff99Frosst/issues/97

Reproduce a fit using ForceBalance

Github link macro

link	https://github.com/openforcefield/openforcefield-forcebalance/releases

Making a development build of OFF Toolkit

Code Block
conda create -n off-dev -c conda-forge -c omnia -c openeye openforcefield openeye-toolkits conda activate off-dev conda remove --force openforcefield pip install -e .

Walk through FF API

Build workflow to compare librarycharges between AmberTools-parametrized ALA and SMIRNOFF-parametrized ALA

https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html#librarycharges-library-charges-for-polymeric-residues-and-special-solvent-models

Code Block

<LibraryCharges version="0.3">
   <!-- match a non-terminal alanine residue with AMBER ff14SB partial charges -->
   <LibraryCharge name="ALA" smirks="[NX3:1]([#1:2])([#6])[#6H1:3]([#1:4])([#6:5]([#1:6])([#1:7])[#1:8])[#6:9](=[#8:10])[#7]" charge1="-0.4157*elementary_charge" charge2="0.2719*elementary_charge" charge3="0.0337*elementary_charge" charge4="0.0823*elementary_charge" charge5="-0.1825*elementary_charge" charge6="0.0603*elementary_charge" charge7="0.0603*elementary_charge" charge8="0.0603*elementary_charge" charge9="0.5973*elementary_charge" charge10="-0.5679*elementary_charge"/>
</LibraryCharges>

Action items

David Cerutti (Deactivated) will send a headshot for the website to Karmen Condic-Jurkic

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