AMBER Archive (2005)

Subject: RE: AMBER: For calculating the energy rised from deviation of equalibrium values of bond angles does amber use degree or radians

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu Jun 16 2005 - 17:00:41 CDT

The units for the force constants are KCal/(mol.radian^2) - see footnote d
of table 14 of:

JACS 117, 19, (1995), 5195

Note, however, the equilibrium angles are specified in degrees.

All the best
Ross

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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of Li Su
> Sent: 16 June 2005 14:20
> To: amber_at_scripps.edu
> Subject: AMBER: For calculating the energy rised from
> deviation of equalibrium values of bond angles does amber use
> degree or radians
>
> Dear amber users,
>
> I'm trying to find out when calculating the energy rised
> from deviation of
> equalibrium values of bond angles whether amber uses units in
> degrees or in
> radians. In other words, for the force constant using in
> amber, is it in
> unit as kcal.mol^-1.degree^2 or kcal.mol.radian^-2? Thank you
> in advance for
> your kind help.
>
>
>
>
> Best,
> Li
>
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