Variable charge molecular dynamics simulation-adenine molecule in water

摘要

We present the comparison of three different molecular dynamics simulation runs in which the computation of partial charges is done at the beginning of the simulation and recomputed every 10 000 and 1000 dynamics steps. As conformational changes produce different partial charge distributions the study aims to analyse the influence of these changes on the simulation results. We conclude that the choice of fixed atomic partial charges for a complete molecular dynamics run does not produce a correct description of the molecular behavior. The alternative of a frequent update of atomic partial charges gives a cheap method to improve the results.