News

Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize- for pioneering work in ultrafast lasers

Farewell: the NCCR MUST ended - on June 30, 2022

MUST2022 Conference- a great success!

New scientific highlights- by MUST PIs Wörner, Chergui, and Richardson

FELs of Europe prize for Jeremy Rouxel- “Development or innovative use of advanced instrumentation in the field of FELs”

Ruth Signorell wins Doron prizefor pioneering contributions to the field of fundamental aerosol science

New FAST-Fellow Uwe Thumm at ETH- lectures on Topics in Femto- and Attosecond Science

International Day of Women and Girls in Science- SSPh asked female scientists about their experiences

New scientific highlight- by MUST PIs Milne, Standfuss and Schertler

EU XFEL Young Scientist Award for Camila Bacellar,beamline scientist and group leader of the Alvra endstation at SwissFEL

Prizes for Giulia Mancini and Rebeca Gomez CastilloICO/IUPAP Young Scientist Prize in Optics & Ernst Haber 2021

Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List- for the development of asymmetric organocatalysis

Hans Jakob Wörner invited to give the „New Horizons Solvay Lectures” - online, October 5, 12 and 19

Unusual keynote talk at an international scientific conference- Do photons show gender bias?

NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules

Fitting Wizard

Duration: 4 years, Start: January 2014

Fitting Platform for Advanced Force Fields

Academic project leader: Markus Meuwly, Institution: Theoretical Investigations of Macromolecular Systems and Assemblies, University of Basel. Software development project partner: Super Computing Systems - Christoph Bühler

The Fitting Wizard is a general-purpose tool to generate high-accuracy force fields for atomistic simulations in solution. In its current version it is interfaced with the Gaussian09 software for electronic structure calculations and with CHARMM as the molecular dynamics engine. Until now, CHARMM is the only widely-used simulation code which supports simulations with spherical multipoles which is also a development of the Meuwly group. However, the fitting environment itself can be adapted to other electronic structure and molecular simulation packages.
The Fitting Wizard has been developed to the next step during Year 6. It is now possible to carry out full GUI-controlled fitting tasks for model compounds. Furthermore, a database including the experimental data required for fitting including more than 500 compounds has been built. MUST funding for year 7 has been given to migrate the Fitting Wizard to a web-based service, which is the ultimate goal.
A paper describing the development of the Fitting Wizard and its applications has already been published: 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)

Meuwly-2016.

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