[gmx-users] Creation of an index file with seperate lipid leaflets
anoddlad at yahoo.com
Wed Nov 8 17:35:32 CET 2006
Wouldn't shuffle/sort undo all the good work? I did
wonder if I should have labelled the lipids in
different leaflets as different molecule types, or
different chains, but it's a bit late now...
--- Jay Mashl <mashl at uiuc.edu> wrote:
> On Wed, 8 Nov 2006, Alan Dodd wrote:
> > Has anyone already created a way to generate an
> > file with the atoms from the two leaflets of a
> > listed seperately? I can't believe it hasn't
> > been done, but can't find a direct description of
> > solution. I'm attempting a modification to
> > (or perhaps something considerably less ambitious,
> > judging by the way it's going so far) to permit
> > selection based on headgroup orientation, though
> > quite like to save myself the effort.
> > Incidentally, splitres and splitat seem to be the
> > wrong way around, unless I'm misunderstanding them
> > they do the opposite of what they say. From the
> > gromacs 3.3.1 source download I did on April of
> > year.
> Reordering the lipids into leaflets in your starting
> file might be a good idea. If you anticipate lipid
> exchange between leaflets,
> then a more general tool like what you suggest would
> be helpful.
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