Subject: large output files

From: [email-masked] (Robert Bywater)
Date: Thu, 10 Aug 1995 09:23:35 +0200

Devapriya Choudhury asks :

>Where can I find code (preferably in FORTRAN) which can do pairwise
>superimposition of around 5000 molecules ( each having less than 20 atoms 
>and give the RMSE for each pair.
 
--- Dear Dr. Choudhury
--- Superimposing molecules ( molecular skeletons, I presume ) is
--- an easy task in principle - one of the best methods is the
--- quaternion method of A.L. Mackay in Acta. Cryst. (1984) A40
--- 165-166. It is not a difficult task to write a program to
--- do this calculation in e.g. FORTRAN. But you have set yourself
--- a massive task if you want to calculate RMSE's for each pair
--- out of a family of 5000 compounds. If you want to store the
--- results on one line of text ( 80 characters ) for each
--- pair you will need something like 12497500 * 160 bytes of 
--- storage or approx. 2 GB.  Good luck !

Robert Bywater

                     ******************************
                     *                            *
                     *      Robert Bywater        *
                     *                            *
                     *  Biostructure Department   *
                     *      NOVO NORDISK A/S      *
                     *                            *
                     * DK-2880  BAGSVAERD Denmark *   
                     *                            *
                     *    email [email-masked]       *
                     *   fax :: +45 4442 1400     *
                     ******************************

                     ******************************
                     *                            *
                     *      Robert Bywater        *
                     *                            *
                     *  Biostructure Department   *
                     *      NOVO NORDISK A/S      *
                     *                            *
                     * DK-2880  BAGSVAERD Denmark *   
                     *                            *
                     *    email [email-masked]       *
                     *   fax :: +45 4442 1400     *
                     ******************************