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A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models

: Reith, D.; Kirschner, K.N.


Computer physics communications 182 (2011), Nr.10, S.2184-2191
ISSN: 0010-4655
Fraunhofer SCAI ()

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 toward deriving partial atomic charges.