Forthcoming Events

26.10.2020 - 28.10.2020, Paul Scherrer Institut (PSI), Villigen,Switzerland

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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