Forthcoming Events

01.06.2017 - 02.06.2017, European XFEL, Schenefeld, Germany
12.07.2017 - 15.07.2017, Center for Free-Electron Laser Science (CFEL). DESY in Hamburg, Germany
16.07.2017 - 21.07.2017, Churchill College, Cambridge University, UK

News

Weizmann Women and Science Awardto Prof. Ursula Keller
An ultrafast X-ray source in a laboratory format- New Science paper by Hans Jakob Wörner, Jean-Pierre Wolf and co-workers
A Journey into Time in Powers of Ten- exhibition in Campus Info, ETH Hönggerberg, Sept. - Dec. 2016
La lumière en lumière- received the PRIX ROBERVAL 2016
The making of a bacteriorhodopsin movie- using time-resolved serial femtosecond crystallography
Retaining Postdoc Mothers in an Academic Career- OPN column by Ursula Keller and Anna Garry
Ambizione grant awarded to Rajeswari Jayaraman- postdoc in Fabrizio Carbone’s group
Fitting wizard published- A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations
ERC Starting Grant for Rachel GrangeStrategies to enhance nonlinear optical signal in oxide nanomaterials to avoid using high power sources

Fitting wizard published

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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)


Download Meuwly-2016 (1.95 MB)
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