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Notes

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
      linkhttps://github.com/openforcefield/smirnoff99Frosst/releases

    • Release process:

      Github link macro
      linkhttps://github.com/openforcefield/smirnoff99Frosst/issues/97

Reproduce a fit using ForceBalance

Tutorial for fitting in README here:

Github link macro
linkhttps://github.com/openforcefield/openforcefield-forcebalance#openff-forcebalance-fitting-tutorial

Miniconda install instructions:

Code Block
wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh
bash ./Miniconda3-latest-Linux-x86_64.sh -b -p $HOME/miniconda3
source ~/miniconda3/etc/profile.d/conda.sh

Forcebalance install instructions

Code Block
conda create -n fb-fit -c conda-forge -c omnia -c openeye geometric openeye-toolkits forcebalance openforcefield

Confirm OE install

Code Block
>>> from openeye import oechem
>>> mol = oechem.OEMol()

Install workqueue

Code Block
wget https://raw.githubusercontent.com/leeping/forcebalance/master/tools/install-cctools.sh
bash install-cctools.sh
echo "Checking for Work Queue import; if successful, no message will be printed"
python -c "import work_queue"
export PATH="$HOME/opt/cctools/current/bin:$PATH"

Github link macro
linkhttps://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>

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