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. Author manuscript; available in PMC: 2014 Aug 29.
Published in final edited form as: J Phys Chem B. 2013 Aug 14;117(34):9956–9972. doi: 10.1021/jp403802c

Figure 1.

Figure 1

ForceBalance procedure. The calculation begins with an initial set of parameters (lower left), which is used to generate a force field and perform simulations. The objective function is a weighted sum of squared differences between the simulation results and the reference data, plus a regularization term that prevents overfitting. The optimization method updates the parameters in order to minimize the objective function.