AMBER Archive (2008)

Subject: Re: AMBER: nscm code

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Fri Oct 10 2008 - 06:37:09 CDT

Hi,
If you want so see a "short" version of code removing overall translation
(easy) and rotation (a little bit less easy) you could look into
${AMBERHOME}/src/nab/removetranrot.c

Basically, you calculate the toral angular momentum
as L = sum (r_i x p_i) which is related to the
"current axis of overall rotation" via
L = I.omega....

giving up, please have a look at
http://www.tbi.univie.ac.at/~svrci/franz.ps
...which very briefly describes what happens.
If you really want to understand what happens you should look that up
in some book on classical mechanics (e.g. Goldstein's).

best,
Andreas
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