Fitting wizard published
Florent Hédin, Krystel El Hage, and Markus Meuwly have developed a comprehensive computing environment (Fitting Wizard) for optimizing nonbonded interactions for atomistic force fields of different qualities. The Fitting Wizard supports fitting of standard PC-based force fields and more physically motivated multipolar (MTP) force fields. A broader study including 20 molecules ranging from N-methylacetamide and benzene to halogenated benzenes, phenols, anilines, and pyridines yields a root mean squared deviation for hydration free energies of 0.36 kcal/mol over a range of 8 kcal/mol. It is furthermore shown that PC-based force fields are not necessarily inferior compared to MTP parametrizations depending on the molecule considered.
The Fitting Wizard was supported by the IPP-program of the NCCR MUST (link below).
Hédin, F., K. El Hage and M. Meuwly (2016). A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. J. Chem. Inf. Model. 56: 1479-1489. (10.1021/acs.jcim.6b00280)
The Fitting Wizard was supported by the IPP-program of the NCCR MUST (link below).
Hédin, F., K. El Hage and M. Meuwly (2016). A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. J. Chem. Inf. Model. 56: 1479-1489. (10.1021/acs.jcim.6b00280)
Download | Meuwly-2016 (1.95 MB) |