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DY: Fachverband Dynamik und Statistische Physik

DY 56: Poster - Statistical Physics

DY 56.7: Poster

Thursday, March 19, 2015, 16:00–18:00, Poster A

Comparability of microcanonical data sampled by Molecular Dynamics and Monte Carlo simulations — •Philipp Schierz, Johannes Zierenberg, and Wolfhard Janke — Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, 04009 Leipzig, Germany

In this work we performed microcanonical simulations with statistical Monte Carlo (MC) sampling [1,2,3] and dynamical Molecular dynamics (MD) integrations. Our aim was to get both methods into agreement which needed a careful consideration of the conservation laws we encountered in MD simulations [4,5]. We applied a time series reweighting technique to transform the MD sampling to the full NVE ensemble without conservation laws. For a higher number of degrees of freedom the differences between the simulation techniques diminished as expected. We adapted the known multi histogram reweighting technique WHAM to use it for microcanonical MD simulation data. Therefore we got an estimate of the density of states from MD simulations. For this procedure we needed an accurate knowledge of the sampled ensembles.

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[3] W. Janke, Int. J. Mod. Phys. C 03 (1992) 1137; Physica A 254 (1998) 164.

[4] R. Lustig, J. Chem. Phys 100 (1994) 3048.

[5] F. Calvo, J.P. Neirotti, D.L. Freeman, and J.D. Doll, J. Chem. Phys 112 (2000) 10350.