Volume 13, Issue 1
Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model

Wei Song, Yuchun Lin, Andrij Baumketner, Shaozhong Deng, Wei Cai & Donald J. Jacobs

Commun. Comput. Phys., 13 (2013), pp. 129-149.

Published online: 2013-01

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  • Abstract

We recently developed the Image-Charge Solvation Model (ICSM), which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations [Linet al., J. Chem. Phys., 131, 154103,2009]. The ICSM has a productive spherical volume within the simulation cell for which key physical properties of bulk water are reproduced, such as density, radial distribution function, diffusionconstants and dielectric properties. Although the reactionfield (RF) is essential, it typically accounts for less than 2% of the total electrostatic force on a water molecule. This observation motivates investigating further the role of the RF within the ICSM. In this report we focus on distributions of forces and torques on water molecules as a function of distance from the origin and make extensive tests over a range of model parameters where Coulomb forces are decomposed into direct interactions from waters modeled explicitly and the RF. Molecular torques due to the RF typically account for 20% of the total torque, revealing why the RF plays an important role in the dielectric properties of simulated water. Moreover, it becomes clear that the buffer layer in the ICSM is essential to mitigate artifacts caused by the discontinuous change in dielectric constants at the explicit/implicit interface.


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@Article{CiCP-13-129, author = {Wei Song, Yuchun Lin, Andrij Baumketner, Shaozhong Deng, Wei Cai and Donald J. Jacobs}, title = {Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model}, journal = {Communications in Computational Physics}, year = {2013}, volume = {13}, number = {1}, pages = {129--149}, abstract = {

We recently developed the Image-Charge Solvation Model (ICSM), which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations [Linet al., J. Chem. Phys., 131, 154103,2009]. The ICSM has a productive spherical volume within the simulation cell for which key physical properties of bulk water are reproduced, such as density, radial distribution function, diffusionconstants and dielectric properties. Although the reactionfield (RF) is essential, it typically accounts for less than 2% of the total electrostatic force on a water molecule. This observation motivates investigating further the role of the RF within the ICSM. In this report we focus on distributions of forces and torques on water molecules as a function of distance from the origin and make extensive tests over a range of model parameters where Coulomb forces are decomposed into direct interactions from waters modeled explicitly and the RF. Molecular torques due to the RF typically account for 20% of the total torque, revealing why the RF plays an important role in the dielectric properties of simulated water. Moreover, it becomes clear that the buffer layer in the ICSM is essential to mitigate artifacts caused by the discontinuous change in dielectric constants at the explicit/implicit interface.


}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.290711.180711s}, url = {http://global-sci.org/intro/article_detail/cicp/7215.html} }
TY - JOUR T1 - Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model AU - Wei Song, Yuchun Lin, Andrij Baumketner, Shaozhong Deng, Wei Cai & Donald J. Jacobs JO - Communications in Computational Physics VL - 1 SP - 129 EP - 149 PY - 2013 DA - 2013/01 SN - 13 DO - http://dor.org/10.4208/cicp.290711.180711s UR - https://global-sci.org/intro/cicp/7215.html KW - AB -

We recently developed the Image-Charge Solvation Model (ICSM), which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations [Linet al., J. Chem. Phys., 131, 154103,2009]. The ICSM has a productive spherical volume within the simulation cell for which key physical properties of bulk water are reproduced, such as density, radial distribution function, diffusionconstants and dielectric properties. Although the reactionfield (RF) is essential, it typically accounts for less than 2% of the total electrostatic force on a water molecule. This observation motivates investigating further the role of the RF within the ICSM. In this report we focus on distributions of forces and torques on water molecules as a function of distance from the origin and make extensive tests over a range of model parameters where Coulomb forces are decomposed into direct interactions from waters modeled explicitly and the RF. Molecular torques due to the RF typically account for 20% of the total torque, revealing why the RF plays an important role in the dielectric properties of simulated water. Moreover, it becomes clear that the buffer layer in the ICSM is essential to mitigate artifacts caused by the discontinuous change in dielectric constants at the explicit/implicit interface.


Wei Song, Yuchun Lin, Andrij Baumketner, Shaozhong Deng, Wei Cai & Donald J. Jacobs. (1970). Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model. Communications in Computational Physics. 13 (1). 129-149. doi:10.4208/cicp.290711.180711s
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