Fitting Toolkit for Nonbonded Parameters

See [1]

The quality of atomistic simulations depends decisively on the accuracy of the underlying energy function (force field). Of particular importance for condensed-phase properties are nonbonded interactions, including the electrostatic and Lennard-Jones terms. Permanent atomic multipoles (MTPs) are an extension to common point-charge (PC) representations in atomistic simulations. MTPs are commonly determined from and fitted to an ab initio Electrostatic Potential (ESP), and Lennard-Jones (LJ) parameters are obtained from comparison of experimental and computed observables using molecular dynamics (MD) simulations. For this a set of thermodynamic observables such as density, heat of vaporization, and hydration free energy is chosen, to which the parametrization is fitted.

Overview of the fitting procedure when using the Fitting Wizard toolkit.

The current work introduces a comprehensive computing environment (Fitting Wizard (FW)) [1] for optimizing nonbonded interactions for atomistic force fields of different qualities. The FW supports fitting of standard PC-based force fields and more physically motivated multipolar (MTP) force fields.

[1] Florent Hédin, Krystel El Hage, and Markus Meuwly, J. Chem. Inf. Model., 2016, 56 (8), pp 1479–1489

For instructions concerning download, installation and use, see the following: