Hi,
> I am investigating the sander code especially the subroutine ene.f.
> Does anybody know any good papers or book references on math which
> may help me in understanding the code?
Is your question really about math (and physics)?
There are some books about computational chemistry/physics that might help
you see what's going on inside.
An example (which I found quite ok) is
Andrew R. Leach: "Molecular Modelling: Principles and Applications"
If you look for that book e.g. at amazon.com, you'll find other books
that might also be quite helpful.
A classic is:
"Computer Simulation of Liquids" by M.P. Allen.
To see what's going on in a technical (computational) sense,
it might be helpful to download NAB
(
http://www.scripps.edu/case/nab-5.0.tar.gz) and have a look
into the sources. They are written in C but much more readable
than "ene.f".
The file to look into is mainly $NABHOME/src/eff.c
You migh also download TINKER
(
http://dasher.wustl.edu/tinker), which also
contains readable sources (very instructive).
Once done, understanding ene.f and the like will be much easier
(at least according to my experience).
good luck
Andreas
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Received on Tue May 24 2005 - 15:53:00 PDT
