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. Author manuscript; available in PMC: 2016 Mar 1.
Published in final edited form as: J Phys Chem B. 2015 Feb 26;119(29):9423–9437. doi: 10.1021/jp510896n

Figure 1.

Figure 1

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