Re: [AMBER-Developers] sqm/sander shared files

From: B. Lachele Foley <>
Date: Mon, 11 Oct 2010 20:22:06 +0000

Can there be a central "include" directory that contains all the headers that need to be referenced from the various sources? This could go in AmberTools somewhere.

From: Ross Walker []
Sent: Monday, October 11, 2010 4:17 PM
To: 'AMBER Developers Mailing List'
Subject: Re: [AMBER-Developers] sqm/sander shared files

Hi Jason,

At the time CVS did not support links which is why this was the way it was.
Maybe git supports links, I haven't looked. If it does then yes we should
probably have them as links. Linking sander to sqm though is not very
elegant in my opinion. Since md.h and memory.h are really 'sander' files.
That said the reverse does not work because this stops AmberTools being
stand alone.

All the best

> -----Original Message-----
> From: Jason Swails []
> Sent: Monday, October 11, 2010 12:52 PM
> To: AMBER Developers Mailing List
> Subject: [AMBER-Developers] sqm/sander shared files
> Hello,
> I was trying to add a couple namelist variables to sander, and it worked
> just fine. Sadly, I managed to destroy the QM/MM interface, only to
> that the changes I made to memory.h and md.h should have been translated
> to
> the corresponding files in the sqm source folder (I also modified ix
> pointers). It seems like these files have to be identical (in substance,
> not formatting) to one another to ensure that QM/MM works fine, so my
> question is is there any reason why one is not a link to the other so
> changing one changes the other?
> I'd say it's probably fine to make sander's md.h/memory.h a (soft, hard?)
> link to sqm's since Amber is dependent on tools. If not, it's easy enough
> to change both, but in that case I'd like to add a comment in both
> to remember to modify the other one. Which route would we think is best?
> I
> like the links for convenience, but separate files may be safer -- i defer
> to the experienced.
> Thanks!
> Jason
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
> _______________________________________________
> AMBER-Developers mailing list

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Received on Mon Oct 11 2010 - 13:30:08 PDT
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