On the Calculation of Atomic Forces in Classical Simulation Using the Charge-on-Spring Method To Explicitly Treat Electronic Polarization

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• 作者：Daan P. Geerke ; Wilfred F. van Gunsteren
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：November 2007
• 年：2007
• 卷：3
• 期：6
• 页码：2128 - 2137
• 全文大小：122K
• 年卷期：v.3,no.6(November 2007)
• ISSN：1549-9626

文摘

An expression for the atomic forces in simulations using the charge-on-spring (COS)polarizable model is rederived. In previous implementations of COS-based models, contributionsarising from the dependence of the induced dipoles (i.e., the positions of the charges-on-spring)on the coordinates of the other sites in the system were not taken into account. However, fromcalculations on gas-phase dimers we found a significant contribution of these terms. Errors inthe forces when neglecting these contributions in condensed-phase calculations can besignificantly reduced by choosing an appropriately large value for the size of the charge-on-spring.