In this paper, we present the implementation of an external static magnetic field with the Velocity Verlet algorithm for performing Molecular Dynamics simulations. Molecular Dynamics simulations allow to understand at molecular level the interaction mechanisms between atoms under specific conditions. We performed our simulation with the Gromacs package, usually used to simulate the action of an external electric field acting on a molecular target. Here, the integration of Newton equation is presented by introducing the Lorentz force for the magnetic field action. The implementation and preliminary trials are reported.

Magnetic molecular dynamics simulations with Velocity Verlet algorithm / DELLA VALLE, Elena; Marracino, Paolo; Setti, Stefano; Cadossi, R; Liberti, Micaela; Apollonio, Francesca. - ELETTRONICO. - (In corso di stampa). ((Intervento presentato al convegno 32nd URSI GASS, Montreal, tenutosi a Montreal nel 19-26 August 2017.

Magnetic molecular dynamics simulations with Velocity Verlet algorithm

DELLA VALLE, ELENA;MARRACINO, PAOLO;SETTI, STEFANO;LIBERTI, Micaela;APOLLONIO, Francesca
In corso di stampa

Abstract

In this paper, we present the implementation of an external static magnetic field with the Velocity Verlet algorithm for performing Molecular Dynamics simulations. Molecular Dynamics simulations allow to understand at molecular level the interaction mechanisms between atoms under specific conditions. We performed our simulation with the Gromacs package, usually used to simulate the action of an external electric field acting on a molecular target. Here, the integration of Newton equation is presented by introducing the Lorentz force for the magnetic field action. The implementation and preliminary trials are reported.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11573/973993
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