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Göteborgs universitets publikationer

Toward efficient chemical potential calculations by expanded ensemble simulations; to make the free energy pathway fairly level.

Författare och institution:
Kai Lüder (Institutionen för kemi); Roland Kjellander (Institutionen för kemi)
Publicerad i:
The journal of physical chemistry. B, 110 ( 31 ) s. 15514-24
Artikel, refereegranskad vetenskaplig
Sammanfattning (abstract):
A scheme is suggested of how to construct good bias potentials ("balancing factors") to be used in expanded ensemble (EE) calculations of chemical potentials of solutions. A combination of two strategies are used: (i) to use a pathway for particle insertions that avoids large variations in free energy and (ii) to use calculated free energy derivatives to construct a bias potential that makes the pathway fairly level. Only a few very short simulations are needed to accomplish the latter, and then, a full EE simulation is done to obtain the chemical potential. By practical calculations of the chemical potential of benzene, cyclohexane, and benzylamine in water, it is shown that this method is at least equally efficient to the recent adaptive EE (AEE) method by Aberg et al. (J. Chem. Phys. 2004, 120, 3370). Furthermore, the new method provides an alternative strategy that complements existing EE methods.
Ämne (baseras på Högskoleverkets indelning av forskningsämnen):
Kemi ->
Fysikalisk kemi
Postens nummer:
Posten skapad:
2007-10-17 10:38

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