Subject: RMS algorithm/routine

From: "Stefan Beyreuther" <[email-masked]>
Date: Tue, 19 Sep 1995 17:41:57 -0600

Dear CCLers,

I need a C routine that calculates the RMS of two different conformations of a
certain molecule to incorporate it into a program.

To determine the RMS - as far as I understand - one molecule has to be
superimposed onto the other. How is that done?

Is anybody aware of a routine or even has written one?

Thanks a lot
Jo
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Johannes Hunger
                                                Anorganisch-Chemisches Institut
fon +49-6221-562565                             Universitaet Heidelberg
fax +49-6221-565707                             69120 Heidelberg
e-mail: [email-masked]           Germany
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