AMBER Archive (2006)

Subject: Re: AMBER: Force units in forcedump.dat

From: darden (darden_at_gamera.niehs.nih.gov)
Date: Wed May 31 2006 - 12:53:34 CDT

Steven
The units should be in kcals per mole per angstrom. To verify this,
note that the debug module allows you to check forces on an atom (or a
set of atoms). It does this by numerical differentiation---delta E (kcals
per mole) over delta x,y,or z (angstroms). These results should match
(within the numerical diff approximation) the forces given in the dump.
Tom Darden

On Wed, 31 May 2006, Steven Winfield wrote:

> Dear Amber users,
>
> Can anyone tell me the correct units for the forces appearing in the 'Total
> Force' section of the debug file 'forcedump.dat', which is produced by sander
> when do_debugf =1 and dumpfrc = 1 in the debugf namelist?
>
> Thanks,
>
> Steven Winfield.
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