Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions

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• 作者：Giuseppe Brancato ; Nadia Rega ; Vincenzo Barone
• 刊名：Chemical Physics Letters
• 出版年：2009
• 出版时间：24 November 2009
• 年：2009
• 卷：483
• 期：1-3
• 页码：177-181
• 全文大小：292 K

文摘

In the present work, the general liquid optimized boundary (GLOB) model, which is a discrete/continuum approach for molecular simulations of liquids and solutions, has been extended to include a pressure coupling algorithm based on an extended phase-space scheme. To this end, a definition of the instantaneous pressure for a microscopic system has been derived from the minimum energy principle for the Helmholtz free energy. Applications to a pure liquid, such as water, and an aqueous solution of myoglobin are presented and the results are compared to those obtained using standard periodic boundary conditions (PBC).