Calculation of ionic charging free energies in simulation systems with atomic charges,dipoles,and quadrupoles

David H.herce; Thomas Darden; Celeste Sagui

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Calculation of ionic charging free energies in simulation systems with atomic charges,dipoles,and quadrupoles

机译：具有原子电荷，偶极子和四极子的模拟系统中离子自由电荷的计算

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The ionic charging free energy is a very sensitive probe for the treatment of electrostatics in any given simulation setting.In this work,we present methods to compute the ionic charging free energy in systems characterized by atomic charges and higher-order multipoles,mainly dipoles and quadrupoles.The results of these methods for periodic boundary conditions and for spherical clusters are then compared.For the treatment of spherical clusters,we introduce a generalization of Gauss'law that links the microscopic varables to the measurable macroscopic electrostatics via a work function.

机译：离子带电自由能是在任何给定的模拟设置下对静电处理非常敏感的探针。在这项工作中，我们提出了在以原子电荷和高阶多极子（主要是偶极子和然后比较了这些方法对于周期性边界条件和球形簇的方法的结果。对于球形簇的处理，我们引入了高斯定律的推广，该定律通过功函数将微观变量与可测量的宏观静电联系起来。

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《The Journal of Chemical Physics》 |2003年第15期|共12页
作者
David H.herce; Thomas Darden; Celeste Sagui;
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1. Calculation of ionic charging free energies in simulation systems with atomic charges,dipoles,and quadrupoles [J] . David H.herce, Thomas Darden, Celeste Sagui The Journal of Chemical Physics . 2003,第15期

机译：具有原子电荷，偶极子和四极子的模拟系统中离子自由电荷的计算
2. Exact long-range Coulombic energy calculation for net charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculation [J] . Urano Ryo, Shinoda Wataru, Yoshii Noriyuki, The Journal of Chemical Physics . 2020,第24期

机译：通过快速多极法通过均匀分布的背景充电中和净充电系统的精确远程库仑能量计算及其应用于有效的自由能量计算
3. Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride [J] . Jochen Schmidt, Christian Krekeler, Florian Dommert The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2010,第18期

机译：从1,3-二甲基咪唑鎓氯化物的第一性原理计算得出离子减少电荷和原子部分电荷
4. Calculation of eddy currents in moving conductors using the meshfree charge simulation method [C] . B. Petković, J. Haueisen 2017 International Applied Computational Electromagnetics Society Symposium – Italy . 2017

机译：使用无网格电荷模拟方法计算运动导体中的涡流
5. The Ionic Bonding Energy and Effective Atomic Charge of Several Silicate Minerals [D] . Tamada, Osamu 1980

机译：几种硅酸盐矿物的离子键能和有效原子电荷
6. Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation [O] . Koji Ogata, Makoto Hatakeyama, Shinichiro Nakamura 2018

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7. Exact long-range Coulombic energy calculation for net charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculation [O] . Ryo Urano, Wataru Shinoda, Noriyuki Yoshii, 2020

机译：通过快速多极法通过均匀分布的背景充电中和净充电系统的精确远程库仑能量计算及其应用于有效的自由能量计算
8. A New Internal Energy Calculation for the HELP Code and its Implications to Conical Shaped Charge Simulations. [R] . schmitt,james a. 1979

机译：一种新的HELp编码内能计算及其对锥形电荷模拟的启示。

Calculation of ionic charging free energies in simulation systems with atomic charges,dipoles,and quadrupoles

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