AMBER Archive (2004)

Subject: Re: AMBER: Question concerning ANAL total energy calculation

From: David A. Case (case_at_scripps.edu)
Date: Sat Dec 18 2004 - 10:50:01 CST

On Sat, Dec 18, 2004, Daniel Wetzler wrote:
>
>
> Here is a the output from my EM :
>
>
> BOND = 198.9442 ANGLE = 253.7154 DIHED = 180.0488

>
> INITIAL ENERGY COMPONENTS
>
>
> TOTAL ENERGY = -3263.8021
> BOND ENERGY = 479.6811
> ANGLE ENERGY = 772.1824
> DIHEDRAL ENERGY = 1178.3268

The fact that the internal components (bonds, etc.) are completely different
suggests that you either don't have the same coordinates, or you don't have
the same prmtop file.

Run some simple test cases (the "test.anal" target in the test suite should
help you get started) until you can get the same answers in both programs;
maybe that will help you to see what you are doing wrong here.

....dac

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