Advances in the Implementation of Polarizable Force Fields for Molecular Simulations

June 7, 2010 to June 9, 2010

Location : CECAM-HQ-EPFL, Lausanne, Switzerland

Details	Participants	Program	Abstracts	Files
An ab-initio based transferable interaction potential for water: Simulations of water clusters, liquid water, ice and hydrate networks Sotiris Xantheas Shell-model polarizable force-fields for solvents and solvated ions from ab inito calculations Daniel Spångberg Computing condensed-phase polarizabilities of individual molecules and ions Mathieu Salanne Effects of Polarization on Behavior of Ions in Water Pavel Jungwirth The Importance of Polarizability and its Implementation for Understanding Aqueous Interfacial and Bulk Ion Solvation Collin Wick Molecular dynamics of polarizable models Jiri Kolafa Scales' interplay for the electrostatic properties of Molecular Liquids: Local v.s. Global Luigi Delle Site Many-body polarisation forces in room temperature molecular ionic liquids (RTMIL): Simulation and dielectric theory. Othmar Steinhauser Applications of charge equilibration force fields to biological systems Sandeep Patel The multi-particle sampling method in Monte Carlo simulations on fluids and its efficient implementations Ivo Nezbeda Ions at interfaces: Polarizable versus non-polarizable force fields Roland Netz Development of a Polarizable Empirical Force Field Based on the Classical Drude Oscillator Alexander MacKerell On accounting for polarisablility in biomolecular simulations Anna-Pitschna Kunz, Wilfred van Gunsteren Use of maximally localized Wannier orbitals to build classical force fields from ab initio simulations Rodolphe Vuilleumier, Benjamin Rotenberg, Mathieu Salanne and Christian Simon Infrared spectroscopy of aqueous systems from quantum simulations with the polarizable TTM3-F model Francesco Paesani Quantum Chemical Topology: Multipole Moments and Machine Learning Paul Popelier, G Hawe, M Mills and C Handley Polarizable Water Force Field from Force and Dipole Matching of Car--Parrinello Data. Jonàs Sala, Jordi Marti, Elvira Guardia, Daniel Spångberg and Marco Masia New models for the polarization of carbonaceous seeds Javier Hernández-Rojas, José Bretón and Jose M. Gomez Llorente The Electronegativity Equalization Method and the Split Charge Equilibration Applied to Organic Systems: Parameterization, Validation and Comparison Toon Verstraelen, Veronique Van Speybroeck and Michel Waroquier Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations with Polarizable Force Fields Giovanni Bussi On the path to an accurate polarizable force field for water: lessons from simple models Jose LF Abascal Developing a polarizable potential for solvation of a whole chemical series: the case of lanthanoids(III) hydration Riccardo Spezia Transferability of QM-derived polarizable potentials Pär Söderhjelm Quantum Chemical Calibration of Distributed Polarizability Models For the Molecular Simulation of Imidazolium-based Room Temperature Ionic Liquids Claude Millot, A. Chaumont, G.Wipff Heavy halide air-water surface affinity in aqueous solutions of mixtures of Sodium salts. Ivan Gladich