Hi,
On Sat, Feb 21, 2015 at 2:14 PM, George Tzotzos <gtzotzos.me.com> wrote:
> parm 4fqt_solv.prmtop
> trajin prod_0-100ns.nc
> reference 4fqt_solv.inpcrd
> reference prod_0-100ns.nc [last]
>
If you want to select the last frame you have to use 'lastframe' - last is
only for 'trajin' / 'ensemble'.
> > rms ToLast :10-125&!.H= ref [last] rmsd.agr
> RMSD: (:10-125&!.H*), reference is reference frame prod_0-100ns.nc
> (:10-125&!.H*), with fitting.
> Warning: [rms] Not all arguments handled: [ rmsd.agr ]
>
Here you are missing an 'out' keyword. You want:
rms ToLast :10-125&!.H= ref [last] out rmsd.agr
Hope this helps,
-Dan
> run
> xmgrace rmsd.agr
> DATASETS:
> 2 data sets:
> Xray "Xray" (double), size is 10000
> ToLast "ToLast" (double), size is 10000
> DATAFILE OUTPUT:
> rmsd.agr: Xray
> rmsd.agr: Writing 10000 frames.
> No output is produced for the 2nd dataset [ToLast]
>
> My question is what is the missing argument in defining the 2nd reference
> structure?
>
> Thanks in advance for your suggestions
>
> George
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Sat Feb 21 2015 - 14:00:02 PST
