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Article Dans Une Revue Chemical Physics Letters Année : 1995

A simple test for evaluating the truncation effects in simulations of systems involving charged groups

Pascal Auffinger
David Beveridge
  • Fonction : Auteur

Résumé

We report the results from a molecular dynamics (MD) simulation on a 1.0 M aqueous NaCl solution using the classical SPC water model and a treatment of long-range electrostatic forces involving a 9-16 A twin-range cut-off. This study was undertaken to explore the importance of truncation effects in simulations involving charged species which employ cut-offs at longer range than typically used in MD. Artefacts were discerned in the ion-ion radial distribution functions at ≈ 16 A, indicating that increasing the length scale of the truncation scheme does not necessarily lead to reliable trajectories. Our results indicate that 'charge group-charge group' radial distribution functions are a sensitive test for the detection of artefacts due to truncation and it is suggested that they should be used as a routine screening device in the analysis of MD systems involving charged groups.

Dates et versions

hal-03420457 , version 1 (07-11-2022)

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Citer

Pascal Auffinger, David Beveridge. A simple test for evaluating the truncation effects in simulations of systems involving charged groups. Chemical Physics Letters, 1995, 234 (4-6), pp.413-415. ⟨10.1016/0009-2614(95)00065-C⟩. ⟨hal-03420457⟩
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