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 realize
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 versions
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
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Received on Mon Oct 11 2010 - 13:00:06 PDT
