Subject: Re: CCL:Calculation of an angle

From: "William T. Winter" <wtwinter(at)syr.edu>
Date: Wed, 21 Apr 2004 15:58:58 -0400

If Atom 2 is the central atom of your angle

You calculate the dot product of the vectors from atom 2 to atoms 1 and
3,
divide that result by the magnitude of each of the same two vectors and
you have the
cosine of the bond angle.  In computing the angle keep in mind that the
bond angle lies in the range 0 to 180 degrees.

Bill Winter

FyD wrote:

Dear All,

I am looking for an equation to calculate an angle from the cartesian
coordinates of the 3 atoms making this angle.

Thanks, Francois

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==============================================================

Prof. W.T.Winter

Tel: 315-470-6876

SUNY-ESF

FAX: 315-470-6856

Cellulose Research Institute

E-Mail:  wtwinter(at)syr.edu

121 E.C. Jahn
Laboratory
http://www.esf.edu/cellulose

Syracuse, NY 13210

---

From: FyD <fyd:at:u-picardie.fr>
Date: Wed, 21 Apr 2004 23:57:01 +0200 (CEST)

thanks for all your answer, regards, Francois

Date: Wed, 21 Apr 2004 10:15:24 +0100
To: chemistry!at!ccl.net
From: Peter Murray-Rust <pm286!at!cam.ac.uk>
Subject: Toward a common data and command representation for quantum
  chemistry

On 2004-04-05/6 the UK National eScience Centre and Collaborative 
Computational Project 1 (CCP1) ran a meeting on "Toward a common data and 
command representation for quantum chemistry". [I had hoped to post to CCL 
before but it bounced.] The report of the meeting including presentations 
is at:
http://www.nesc.ac.uk/action/esi/contribution.cfm?Title=394

The meeting, which I found extremely valuable, addressed questions which 
occur regularly on this list, particularly interoperability between codes 
and the representation of data in program-independent form. XML was seen as 
a useful way forward and several presentations emphasised the value of 
adapting codes to read and write XML.

Best

P.

Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069