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In this paper, we investigate the conformational dynamics of alaninedipeptide under an external electric field by nonequilibrium molecular dynamicssimulation. We consider the case of a constant and of an oscillatory field. Inthis context we propose a procedure to implement the temperature control, whichremoves the irrelevant thermal effects of the field. For the constant fielddifferent time-scales are identified in the conformational, dipole moment, andorientational dynamics. Moreover, we prove that the solvent structure onlymarginally changes when the external field is switched on. In the case ofoscillatory field, the conformational changes are shown to be as strong as inthe previous case, and non-trivial nonequilibrium circular paths in theconformation space are revealed by calculating the integrated net probabilityfluxes.

journal of chemical theory and computation

Exploring the conformational dynamics of alanine dipeptide in solution  subjected to an external electric field: A nonequilibrium molecular dynamics  simulation