AMBER Archive (2006)

Subject: Re: AMBER: "average" command in ptraj

From: Arjen-Joachim Jakobi (arjen.jakobi_at_web.de)
Date: Mon Apr 10 2006 - 13:50:34 CDT

Dear Thomas,

shame on me :-)

Thank you!

Arjen

> -----Ursprüngliche Nachricht-----
> Von: amber_at_scripps.edu
> Gesendet: 10.04.06 20:19:59
> An: amber_at_scripps.edu
> Betreff: Re: AMBER: "average" command in ptraj

>
> > I have a problem with the average command in ptraj. I would like to get
> > the average structure for a number of specified frame intervals in a
> ...
> > average structures by use of the [start] [stop] flags (see input below).
> > However, this turned out to be impossible - ptraj generates a single
> > average over the complete trajectory...
> ...
> > average av_4000to4050ps.pdb 1 50 pdb
>
> Although I admit that my manual writing skills leave something to be
> desired, the discussion of the "average" command shows that you need to
> specify the "stop" and "start" keywords for this to work...
>
> > average av_4050to4100ps.pdb 51 100 pdb
>
> average av_4050to4100ps.pdb start 51 stop 100 pdb
>
>
>
> \-/ Thomas E. Cheatham, III (Assistant Professor) College of Pharmacy
> -/- Departments of Med. Chem. and of Pharmaceutics and Pharm. Chem.
> /-\ Adjunct Asst Prof of Bioeng.; Center for High Performance Computing
> \-/ University of Utah, 30 S 2000 E, SH 201, Salt Lake City, UT 84112
> -/-
> /-\ tec3_at_utah.edu (801) 587-9652; FAX: (801) 585-9119
> \-/ BPRP295A http://www.chpc.utah.edu/~cheatham
>
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