VMD-L Mailing List

From: Andre Farias de Moura (andre_at_qt.dq.ufscar.br)
Date: Tue Aug 24 2004 - 07:07:24 CDT

hi,

I'm trying to describe the interfacial region of
micelles in aqueous solution and I'm facing some
problems on the way each lipid molecules should
be assigned to a unique micelle, because there
are some monomers exchanging in the course of
my simulations. that makes it difficult to use
standard vmd tool to calculate, e.g., center
of mass for each micelle (there are three of
them in my simulation box), their radius of
gyration, the overall diffusion constant of a
micellar aggregate and so on. all of these
quantities would need the knowledge of which
monomer is in each aggregate at any given time
step, so I would like to know if is there any
vmd script capable of doing that?

thanks,

andre'

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    Dr. Andre' Farias de Moura

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

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        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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