### Abstract

The importance of calculating pressure profiles across liquid interfaces is increasingly gaining recognition, and efficient methods for the calculation of long-range contributions are fundamental in addressing systems with a large number of charges. Here, we show how to compute the local pressure contribution for mesh-based Ewald methods, retaining the typical N log N scaling as a function of the lattice nodes N. This is a considerable improvement on existing methods, which include approximating the electrostatic contribution using a large cutoff and the, much slower, Ewald calculation. As an application, we calculate the contribution to the pressure profile across the water/vapor interface, coming from different molecular layers, both including and removing the effect of thermal capillary waves. We compare the total pressure profile with the one obtained using the cutoff approximation for the calculation of the stresses, showing that the stress distributions obtained using the Harasima and Irving-Kirkwood path are quite similar and shifted with respect to each other at most 0.05 nm.

Original language | English |
---|---|

Pages (from-to) | 4509-4515 |

Number of pages | 7 |

Journal | Journal of Chemical Theory and Computation |

Volume | 12 |

Issue number | 9 |

DOIs | |

Publication status | Published - Sep 13 2016 |

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### ASJC Scopus subject areas

- Computer Science Applications
- Physical and Theoretical Chemistry

### Cite this

*Journal of Chemical Theory and Computation*,

*12*(9), 4509-4515. https://doi.org/10.1021/acs.jctc.6b00576

**Pressure Profile Calculation with Mesh Ewald Methods.** / Sega, Marcello; Fábián, Balázs; Jedlovszky, P.

Research output: Contribution to journal › Article

*Journal of Chemical Theory and Computation*, vol. 12, no. 9, pp. 4509-4515. https://doi.org/10.1021/acs.jctc.6b00576

}

TY - JOUR

T1 - Pressure Profile Calculation with Mesh Ewald Methods

AU - Sega, Marcello

AU - Fábián, Balázs

AU - Jedlovszky, P.

PY - 2016/9/13

Y1 - 2016/9/13

N2 - The importance of calculating pressure profiles across liquid interfaces is increasingly gaining recognition, and efficient methods for the calculation of long-range contributions are fundamental in addressing systems with a large number of charges. Here, we show how to compute the local pressure contribution for mesh-based Ewald methods, retaining the typical N log N scaling as a function of the lattice nodes N. This is a considerable improvement on existing methods, which include approximating the electrostatic contribution using a large cutoff and the, much slower, Ewald calculation. As an application, we calculate the contribution to the pressure profile across the water/vapor interface, coming from different molecular layers, both including and removing the effect of thermal capillary waves. We compare the total pressure profile with the one obtained using the cutoff approximation for the calculation of the stresses, showing that the stress distributions obtained using the Harasima and Irving-Kirkwood path are quite similar and shifted with respect to each other at most 0.05 nm.

AB - The importance of calculating pressure profiles across liquid interfaces is increasingly gaining recognition, and efficient methods for the calculation of long-range contributions are fundamental in addressing systems with a large number of charges. Here, we show how to compute the local pressure contribution for mesh-based Ewald methods, retaining the typical N log N scaling as a function of the lattice nodes N. This is a considerable improvement on existing methods, which include approximating the electrostatic contribution using a large cutoff and the, much slower, Ewald calculation. As an application, we calculate the contribution to the pressure profile across the water/vapor interface, coming from different molecular layers, both including and removing the effect of thermal capillary waves. We compare the total pressure profile with the one obtained using the cutoff approximation for the calculation of the stresses, showing that the stress distributions obtained using the Harasima and Irving-Kirkwood path are quite similar and shifted with respect to each other at most 0.05 nm.

UR - http://www.scopus.com/inward/record.url?scp=84987615737&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84987615737&partnerID=8YFLogxK

U2 - 10.1021/acs.jctc.6b00576

DO - 10.1021/acs.jctc.6b00576

M3 - Article

AN - SCOPUS:84987615737

VL - 12

SP - 4509

EP - 4515

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 9

ER -