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

作者：Reith Dirk; Kirschner Karl N^*

来源：Computer Physics Communications, 2011, 182(10): 2184-2191.

DOI：10.1016/j.cpc.2011.05.018

• Atomistic force fields
• Parameter optimization
• Scientific workflows
• Multiscale modeling

In this article we present our recent efforts in designing a comprehensive consistent scientific workflow, nicknamed Wolf(2) 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 Wolf(2) Pack, with special attention given toward deriving partial atomic charges.

• 出版日期2011-10