Molecular dynamics simulations using fluctuating charges

Patel S, Mackerell AD, Brooks CL (2004) CHARMM fluctuating charge force field for proteins II -Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. J Comput Chem 25(12) 1504-1514... 

Patel S, Brooks CL (2005) A nonadditive methanol force field bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model. J Chem Phys... 

S. Patel, A. D. MacKerell, and C. L. Brooks, HI,/. Comput. Chem., 25(12), 1504-1514 (2004). CHARMM Fluctuating Charge Force Field for Proteins II. Protein/Solvent Properties from Molecular Dynamics Simulations Using a Nonadditive Electrostatic Model. 

Ab initio molecular dynamics simulations usually describe fluctuations of molecular electronic structures and can broaden knowledge of electric dipole moments, polarization processes, or possible charge-transfer effects, and complement classic MD methods. However, AIMD simulations are computationally demanding, and only relatively small systems of tens of ion pairs can be propagated over short time periods of tenths of picoseconds. These simulations typically begin from liquid state conflgurations that are equilibrated with classic MD using empirical interaction potentials. 

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