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Torsion Meeting Summary (Mar 19, 2019)

Posted on 19 Mar 2019 by Karmen Condic-Jurkic and Jeffrey Wagner

QCArchive: C. Stern is working on a more automated workflow for submitting molecules to QCArchive and getting them run with appropriate defaults. Using OpenEye tools and CMILES could be a problem for running things on QCArchive due to licensing. A lot of work has been done on QCArchive and a press release about how QCArchive interfaces with Open Force Field is coming up soon.

Charges: A charge model API spec is under construction, which should support simple alternatives to AM1 and convert BCC atom types to SMIRKS, among other things. More discussion to follow in #charge-model channel.

TorsionDrive: M. Feng created a Jupyter notebook connected to geomeTRIC that aids in visualizing calculation results. L.-P. Wang suggested adding something similar in TorsionDrive.

QC Datasets: Set of molecular fragments provided by Roche under consideration for torsion drives.