AMBER Archive (2008)

Subject: AMBER: NAB documentation

From: David Case (
Date: Fri Jun 06 2008 - 11:24:44 CDT

On Wed, Jun 04, 2008, wrote:

> I would like to modify the NAB code to test a new MD method. Is there any
> documentation describing the code (data structures, program flow, etc.),
> besides the user's guide?

cc-ing to Tom Macke. At one point, there was some internal documentation, but
I suspect it's so old now as to not be of much use.

Of course, the real hope is that the md() routine (in sff.c) is simple enough
that one can understand it without the need for additional information. I
think it is pretty straightforward [one main "for" loop over MD steps...]

...good luck...dac

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