Some issues on the calculation of interfacial properties by molecular simulation

Duque, Daniel; Vega, Lourdes F.
November 2004
Journal of Chemical Physics;11/1/2004, Vol. 121 Issue 17, p8611
Academic Journal
Some of the pitfalls that may befall molecular simulations of interfaces are discussed. They are all related to the calculation of the pressure tensor profiles, which are needed in order to compute surface tensions. We focus on three controversial points: (1) the calculation of the pressure tensor profiles for polyatomic systems, in particular, when the SHAKE algorithm is employed, (2) the addition of long-range corrections to compensate the truncation of the potential, and (3) the importance of including adequate error intervals with the results. Most of the conclusions are general, but some specifically apply to multiple site molecular-dynamics simulations. © 2004 American Institute of Physics.


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