AMBER Archive (2004)

Subject: Re: AMBER: any program or tool

From: Viktor Hornak (hornak_at_csb.sunysb.edu)
Date: Mon May 03 2004 - 07:18:56 CDT

Helios Chen wrote:

> Dear all, I have no idea where to ask this question. Are there any
> program or tool able to save the x, y, and z-coordinate after rotating
> or moving from the PDB molecule? I wonder to see the rotated or moved
> coordinates differ from original PDB molecule coordinates. Thanks in
> advance.

Dear Helios,

you may want to have a look at "pdbset" or "lsqkab" from CCP4
crystallography suite. Any crystallographer should be able to help with
CCP4 programs.
Most often one is interested in overlapping one molecule on top of
another - ptraj from Amber suite can do that but you need to generate an
amber topology (while CCP4 programs don't need one)...

-Viktor

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