AMBER Archive (2006)

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

From: Thomas E. Cheatham, III (cheatham_at_chpc.utah.edu)
Date: Mon Apr 10 2006 - 13:06:20 CDT

> 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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