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.rosswalker.co.uk>
Date: Thu, 16 Jun 2005 15:00:41 -0700

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

/\
\/
|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
 

> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of Li Su
> Sent: 16 June 2005 14:20
> To: amber.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
>
> --------------------------------------------------------------
> ---------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Jun 16 2005 - 23:53:01 PDT
Custom Search