Hi all.
I am a bit confused about how GROMACS handles multiply defined
interactions in the top file. Concretely, I see from the lipid
parameters (POPC) from Kukol (JCTC, 5:615, updated in
http://lists.gromacs.org/pipermail/gmx-users/2010-May/050647.html ) that
when defining several times an interaction it is sum up. However, it was
also stated by Mark Abraham that just the last definition in the top
file is taken into account
(http://lists.gromacs.org/pipermail/gmx-users/2007-January/025316.html):
Quote:
<<
For purposes of GROMACS, a bonded function is defined by the function type
(an integer) and the set of atoms to which it applies. See table 5.4.
There may only be one instance of a given function type for a given set of
atoms. grompp will take the last such function that it finds. Thus you
cannot have multiple periodic dihedral functions on the same four atoms,
even if their multiplicity varies.
Could anyone help me with that? How will GROMACS-4 interpret multiply
defined interaction?
Many thanks!
Javier
--
Javier CEREZO BASTIDA
Estudiante de Doctorado
---------------------
Dpto. Química-Física
Universidad de Murcia
30100 MURCIA (España)
Tlf.(+34)868887434
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