期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 36, 期 16, 页码 1187-1195出版社
WILEY
DOI: 10.1002/jcc.23904
关键词
QM/MM; organic molecules; genetic algorithm; force field; optimization
资金
- Chevron Oronite Company
- Leverhulme Trust [F/07134/CK]
- The HECToR High Performance Computing Facility, EPSRC [EP/F067496]
- Engineering and Physical Sciences Research Council [EP/L000202/1] Funding Source: researchfish
- EPSRC [EP/L000202/1] Funding Source: UKRI
We present an efficient scheme for parametrizing complex molecule-surface force fields from ab initio data. The cost of producing a sufficient fitting library is mitigated using a 2D periodic embedded slab model made possible by the quantum mechanics/molecular mechanics scheme in CP2K. These results were then used in conjunction with genetic algorithm (GA) methods to optimize the large parameter sets needed to describe such systems. The derived potentials are able to well reproduce adsorption geometries and adsorption energies calculated using density functional theory. Finally, we discuss the challenges in creating a sufficient fitting library, determining whether or not the GA optimization has completed, and the transferability of such force fields to similar molecules. (c) 2015 Wiley Periodicals, Inc.
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