Forthcoming Events

29.11.2017 - 01.12.2017, European XFEL, Schenefeld / CFEL, Hamburg
30.11.2017 - 01.12.2017, European XFEL, Schenefeld, Germany
05.12.2017 - 07.12.2017, Adriatico Guesthouse in Grignano, Trieste

News

The world's shortest laser pulse- pulse duration of 43 attoseconds (Hans Jakob Wörner)
Sicherer durchs Gewitter fliegen- flying safely through lightning (Jean Pierre Wolf)
Successful Gender and Science Meeting 2017- 80 participants, lively discussions, and inspiring talks, news item on D-PHYS
ERC Starting Grant for Ulrich LorenzVisualizing the Conformational Dynamics of Proteins ...
Ambizione awards for three current and former MUST researchers- Axel Schild, Arianna Marchioro and Dmitry Momotenko
OSA - Women of Light: A Special Program for Women in Optics, with Ursula Keller
Gender and Science Meeting 2017- news item on D-PHYS website
STC2017 - Big data in chemistry - Basel- Deadline for registration August 1
Führen in Hochschulen- new book by Springer, including an interview with Ursula Keller by Andrea Eichholzer

Fitting wizard published

lucchini
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)
NCCR MUST Office : ETHZ IQE/ULP-HPT H3 | Auguste-Piccard-Hof 1 | 8093 Zurich | E-Mail | +41 44 633 36 02
The National Centres of Competence in Research (NCCR) are a research instrument of the Swiss National Science Foundation
FNSNF