AMBER Archive (2006)

Subject: AMBER: prepi definitions

From: Michael Mazanetz (paxmm2_at_nottingham.ac.uk)
Date: Wed Feb 01 2006 - 09:56:25 CST

Dear AMBER forum,

I am interested in understanding the format of the prepi file as depicted below:

    0 0 2

This is a remark line
molecule.res
SUS INT 0
CORRECT OMIT DU BEG
  0.0000
   1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
   2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
   3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
   4 C2 ca M 3 2 1 1.540 111.208 180.000 -0.17826
   5 C1 ca M 4 3 2 1.386 86.897 -162.979 -0.04968
   6 H1 ha E 5 4 3 1.072 120.119 25.599 0.16937
   7 C14 ca M 5 4 3 1.379 119.724 -154.668 -0.01913

 etc

What does the first line 0 0 2 mean? Where can I find more information about this and other file types?

Regards,

Mike

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