Torsion Meeting Summary (Mar 19, 2019)

Summary from torsion subgroup meeting on March 19, 2019

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.

Published by in science and tagged charges, CMILES, Jupyter notebook, QC datasets, QCArchive, torsion and TorsionDrive using 135 words.