Partners from the greater Computational Molecular Science community doing awesome things with the QCArchive.
The OpenFF Consortium is an academic-industry collaboration designed to improve computer models used to guide pharmaceutical drug discovery. They are a major sponsor of the QCArchive and the partner for the use case of generating data for the parameters of a bespoke force field. They fragment and provide inputs for torsion scans, then provide those inputs to the QCArchive ecosystem for computation. Those computations then help generate parameters for the force fields based on atomic elements and connectivity rather than atom typing.
The Distributed Driver is a Psi4 compute driver designed to deconvolute staged driver operations which depend on one another while also separating the quantum chemistry compute implementations from the higher level theory and procedures. Multiple calculation managers and any subsequent managers which are dependent can be staged together such that compute commands issued at parents are propagated to the children.
This sort of distribution and job staging is exactly what the QCFractal job queue and distributed managers were designed to handle. QCEngine's schema-based input enables the type of programmatic execution needed to handle these computations. Fractal, Engine, and Schema together vastly reduce the barrier to efficiently setup and implement this technology and the Distributed Driver handles the top level task creation logic and post-compute processing.
The QUantum mechanical BEspoke toolkit (QUBEKit) is a software package developed at Newcastle University, UK. QUBEKit automates the derivation of bespoke bond, angle, dihedral and non-bonded force field parameters for small organic molecules directly from quantum chemistry calculations, which are reliably provided through the QCEngine. QUBEKit will make use of QCArchive/Fractal to rapidly fit torsion parameters of unique molecules, to provide an intuitive interface for accurate and bespoke force field design.
Want to extend QCArchive to your projects? Want to wrap components in other code? Want to help contribute? Want to see what others are doing? Come be part of the QCArchive community today and lets make something greater!Join the QCArchive Slack!