AMBER Archive (2008)

Subject: Re: AMBER: mdout file details

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Wed Dec 31 2008 - 10:50:05 CST

On Tue, Dec 30, 2008, aneesh cna wrote:

> Where will I get details about the different
> terms in ' mdout ' file in Sander?.What I mean is how sander calculating
> different energies and other terms that appear in mdout file.

The code is no longer all that easy to follow. The force() routine
calls various energy terms. Many are in ene.f, but the PME stuff is
spread out over a number of files.

You might want to consider looking at eff.c in $AMBERHOME/src/nab --
that gives equivalent results (no PME yet) with more straightforward
code.

...good luck...dac

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