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Wang, L-P., Martinez, T. J. and Pande, V.S. "Building force fields - an automatic, systematic and reproducible approach", submitted. (2014)
Abstract

The development of accurate molecular mechanics force fields is a significant challenge that must be addressed for the continued success of molecular simulation. We developed the ForceBalance method to automatically derive accurate force field parameters using flexible combinations of experimental and theoretical reference data. The method is demonstrated in the parameterization of two rigid water models, yielding new parameter sets that accurately describe many physical properties of water.


The purpose of this repository is to allow researchers to reproduce the results in the primary citation using the ForceBalance method.


This is a data repository for the parameterization of the TIP3P-FB and TIP4P-FB rigid water models.

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This project contains experimental data tables for water properties taken from the IAPWS-95 formulation of pure water properties and the experimentally determined densities of several phases of ice, as well as the crystal structures of the ice phases.

Also included are over 100,000 high quality ab initio calculations of the potential and force for water clusters sampled from molecular dynamics simulations using the highly accurate iAMOEBA potential.

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