[gmx-users] g_rdf for monolayers

Andre Farias de Moura andre at qt.dq.ufscar.br
Thu Aug 26 13:12:52 CEST 2004


I'm wondering whether or not I should correct g_rdf
results since my monolayer at the air/water interface
is symmetrical, i.e., there is allways one atom which
is hydrated and another equivalent one that is at the
film/air interface without water molecules hydrating
it. Index file contains both because I can't know
a priori which of them will be on each side of the
interface, so I think I'm counting twice the number
of reference sites.

is it correct? should I multiply g_rdf output by 2?
what about cumulative numbers?




    Dr. Andre' Farias de Moura


  Laboratorio de Quimica Teorica
Universidade Federal de Sao Carlos
     Sao Carlos - SP - Brasil


        Endereco Atual

    Grupo de Quimica Quantica
Instituto de Quimica de Sao Carlos
    Universidade de Sao Paulo
    Sao Carlos - SP - Brasil
    Telefone: 55-16-3373-8055


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