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moradza / VOTCA_CRE

Constrained Relative Entropy for Charge Optimization and Lagrange Multiplier for Constrained Optimization

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The work in this study is performed independent of VOTCA group. Please cite the following paper,

*_Coarse-Grained Force Field for Imidazolium-Based Ionic Liquids. A. Moradzadeh, M.H. Motevaselian, S.Y. Mashayak, and N.R. Aluru, J. Chem. Theory Comput., 2018, 14 (6), pp 3252–3261.

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Constrained Relative Entropy for Charge Optimization and Lagrange Multiplier for Constrained Optimization

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