Thanks!
By extensible, do you mean that the FLAG and FORMAT lines will always
appear and act as section delimiters/descriptors?
By the way, I don't see these described on the prmtop file page:
%FLAG RADIUS_SET
%FLAG RADII
%FLAG SCREEN
Are there other common ones? Am I just being blind and those are
somewhere in the description?
And, I looked for a list of all the "FLAG" names, but didn't find one
in the manual or the tools manual. Does one exist? I'm not above
poking through the source for it, but wondered if there might be a
more appropriate location.
On Tue, Apr 29, 2008 at 11:34 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Lachele,
>
> The prmtop file is supposed to be extensible since AMBER v7. The fields can
> appear in any order and it is possible to define new fields without breaking
> the prmtop file. Thus you should not need to worry about the ordering. That
> said there may be some old tools around that people have written where they
> have assumed that the prmtop file always has a specific order and that
> specific fields have certain formats but I think these are in the minority.
>
> Good luck,
>
> Ross
>
>
>
> > -----Original Message-----
> > From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
> > Of Lachele Foley (Lists)
> > Sent: Tuesday, April 29, 2008 8:07 AM
> > To: amber.scripps.edu
> > Subject: AMBER: prmtop spec trivia
> >
> > Do Amber programs expect the info to be in the order listed on the
> > prmtop file spec page (http://ambermd.org/formats.html#topology) It
> > doesn't really say on the file spec page. I don't think I've ever
> > seen an alternately ordered file, but the file format implies the
> > possibility.
> >
> > I'm writing a function to read prmtop information. I'll write it to
> > read the sections regardless of their order. But, I want to know if I
> > should print a warning or make sure files are written back out in a
> > certain order, etc.
> >
> > --
> > :-) Lachele
> > Lachele Foley
> > CCRC/UGA
> > 2-0263
> > -----------------------------------------------------------------------
> > The AMBER Mail Reflector
> > To post, send mail to amber.scripps.edu
> > To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
> -----------------------------------------------------------------------
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--
:-) Lachele
Lachele Foley
CCRC/UGA
2-0263
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Received on Wed Apr 30 2008 - 06:07:49 PDT
