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- with atomistic potentials based on the reactive force field approach. In collaboration with ... modern desktop computer. While traditional force fields have difficulties treating certain elements, such ... transition metals, the bond-order based reactive force field can in principle deal with ... parameterization tools helps to refine force fields or build new parameter sets. ReaxFF has been...
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- molecular dynamics. A variety of force fields can be used within GULP spanning the shell ... embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives ... least second order for most force fields, and to third order for many...
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