A Scientific Workflow for Force-Field Development - Bridging Quantum Mechanics and Atomistic Computational Models
نویسندگان
چکیده
In this article we present our recent efforts in designing a comprehensive consistent scientific workflow, nicknamed Wolf2 Pack, for force-field optimization in the field of computational chemistry. Atomistic force fields represent a multiscale bridge that connects high-resolution quantum mechanics knowledge to coarser molecular mechanics based models. Force field optimization has so far been a time-consuming and error-prone process, and is a topic where the use of a scientific workflow can provide obvious great benefits. As a case study, we generate a gas-phase force field for methanol using Wolf2 Pack, with special attention given towards deriving partial atomic charges.
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