Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics
As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work carried out on a system during non-equilibrium transformations. This exact result, as well as the related Crooks fluctuation theorem, provide the basis for the computation of...
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| Format: | Article |
| Language: | English |
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MDPI AG
2013-12-01
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| Series: | Entropy |
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| Online Access: | http://www.mdpi.com/1099-4300/16/1/41 |
| _version_ | 1811307420639559680 |
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| author | Christoph Dellago Gerhard Hummer |
| author_facet | Christoph Dellago Gerhard Hummer |
| author_sort | Christoph Dellago |
| collection | DOAJ |
| description | As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work carried out on a system during non-equilibrium transformations. This exact result, as well as the related Crooks fluctuation theorem, provide the basis for the computation of free energy differences from fast switching molecular dynamics simulations, in which an external parameter is changed at a finite rate, driving the system away from equilibrium. In this article, we first briefly review the Jarzynski identity and the Crooks fluctuation theorem and then survey various algorithms building on these relations. We pay particular attention to the statistical efficiency of these methods and discuss practical issues arising in their implementation and the analysis of the results. |
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| format | Article |
| id | doaj.art-366ae59214bf461eacd6cb87eb62ed1d |
| institution | Directory Open Access Journal |
| issn | 1099-4300 |
| language | English |
| last_indexed | 2024-04-13T09:04:04Z |
| publishDate | 2013-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Entropy |
| spelling | doaj.art-366ae59214bf461eacd6cb87eb62ed1d2022-12-22T02:53:02ZengMDPI AGEntropy1099-43002013-12-01161416110.3390/e16010041e16010041Computing Equilibrium Free Energies Using Non-Equilibrium Molecular DynamicsChristoph Dellago0Gerhard Hummer1Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, AustriaDepartment of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Str. 3, 60438 Frankfurt am Main, GermanyAs shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work carried out on a system during non-equilibrium transformations. This exact result, as well as the related Crooks fluctuation theorem, provide the basis for the computation of free energy differences from fast switching molecular dynamics simulations, in which an external parameter is changed at a finite rate, driving the system away from equilibrium. In this article, we first briefly review the Jarzynski identity and the Crooks fluctuation theorem and then survey various algorithms building on these relations. We pay particular attention to the statistical efficiency of these methods and discuss practical issues arising in their implementation and the analysis of the results.http://www.mdpi.com/1099-4300/16/1/41fast switching simulationsnon-equilibrium work theoremfluctuation theoremnon-equilibrium molecular dynamics |
| spellingShingle | Christoph Dellago Gerhard Hummer Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics Entropy fast switching simulations non-equilibrium work theorem fluctuation theorem non-equilibrium molecular dynamics |
| title | Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics |
| title_full | Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics |
| title_fullStr | Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics |
| title_full_unstemmed | Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics |
| title_short | Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics |
| title_sort | computing equilibrium free energies using non equilibrium molecular dynamics |
| topic | fast switching simulations non-equilibrium work theorem fluctuation theorem non-equilibrium molecular dynamics |
| url | http://www.mdpi.com/1099-4300/16/1/41 |
| work_keys_str_mv | AT christophdellago computingequilibriumfreeenergiesusingnonequilibriummoleculardynamics AT gerhardhummer computingequilibriumfreeenergiesusingnonequilibriummoleculardynamics |