[gmx-users] order parameter
David L. Bostick
dbostick at physics.unc.edu
Fri Nov 2 15:47:12 CET 2001
It's just a guess, but the input index file must contain only the atom
indices for one tail.. i.e. if you have two tails for which you wish to
calculate the order parameter like sn1 or sn2 for a standard phospholipid,
you should put the atom indices for each tail in a single file. This is
because selection of groups is not interactive like it is for most of the
Also, if you wish to consider a single hydrocarbon tail, the index file
must not simply have all of the atoms in the hydrocarbon tail. For
example, there should not simply be one group in the .ndx file which is
called "[ sn1 ]" . INstead, if you wish to calculate a phospholipid order
parameter profile for an sn1 chain, you list the indices like this..
[ C1 ]
list all atoms in the system at position C1 here
[ C2 ]
list all atoms in the system at position C2 here
[ C3 ]
... C3 ..
[ C4 ]
etc.. etc.. etc..
I don't know how you organized the input .ndx file, but this is what I can
see might be a problem since there are no explicit instructions in the
manual on how to design the input index file. If you've done things this
way already, then, I'm not sure what could be wrong.
I hope this helps,
David Bostick Office: 262 Venable Hall
Dept. of Physics and Astronomy Phone: (919)962-0165
Program in Molecular and Cellular Biophysics
CB #3255 Phillips Hall dbostick at physics.unc.edu
Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
On Fri, 2 Nov 2001, ernesto wrote:
> Hi !
> I am having some trouble with the analysis program "g_order".
> Despite having created an .ndx index file (containing only the tail atoms of
> the lipid molecules), the output files (order.xvg and deuter.xvg) contain
> nothing but the headers.
> Does anybody know what may be my mistake?
> Pedro L. Loureiro
> Dr. Ernesto Raul Caffarena
> e-mail: ernesto at biof.ufrj.br
> Webmail System of the Carlos Chagas Filho Biophysics Institute
> Federal University of Rio de Janeiro - Brazil
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