AMBER Archive (2003)

Subject: Re: ptraj generated PDB files

From: David A. Case (case_at_scripps.edu)
Date: Fri May 16 2003 - 10:43:34 CDT

On Fri, May 16, 2003, Fabian Boes wrote:
> hello ...
>
> any solution how to get the atoms in the "right" order
> like in the original pdb file?

I don't think programs are supposed to depend upon, or draw conclusions from,
the order of the atoms within a residue. In any event, I think you would have
to write your own script to get the ordering you want.

..good luck...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================