VMD-L Mailing List

From: Pawel Kedzierski (Pawel.Kedzierski_at_pwr.wroc.pl)
Date: Wed Jul 01 2009 - 04:27:32 CDT

On Tue, Jun 30, 2009 at 05:19:29PM +0000, Heidenreich, Joseph David wrote:
> this, is there a way I could complete this in one swoop by merging the
> XYZ file and the scalars I have into one file (I'm assuming a
> different format than XYZ). And if so, could I be pointed toward a
> direction that shows the standards and syntax of said file format?

You may save your molecule(s) in PDB format and paste your scalars,
possibly scaled (due to width constraint) in the beta field of every
atom, then color by beta in VMD.

PDB file format is described here:
http://www.wwpdb.org/docs.html

however you only need to know the format of ATOM lines.

> Thanks for the time,
>
> Joe Heidenreich

HTH,
Pawel Kedzierski