Some issues on the calculation of interfacial properties by molecular simulation.
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.
Duque
Daniel
D
Institut de Ciència de Materials de Barcelona, Consejo Superior de Investigaciones Cientificas, Campus de la Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain. dduque@icmab.es
Vega
Lourdes F
LF