[gmx-users] Re(2): trjconv -drop drop.xvg ??

[David van der Spoel]

pascal.baillod at epfl.ch wrote:
> Dear Yang Ye,
> 
> Thank you very much for the helpful suggestion. With options -dropunder and
> -dropover and -drop, I can indeed truncate the trajectory written by trjconv,
> but not the way I wish.
> 
> In the following example, I have a 50ps trajectory with frames saved every
> 1.5ps. I would like to write a new trajectory containing only the frames at
> times 12, 13.5 and 16.5. The best I managed, playing with the options, was
> 
> trjconv -f 50ps.xtc ....... -drop myDrop.xvg -dropover 12 -dropunder 9
> 
> ..with the following in myDrop.xvg:
> 
> 10.5000   8.0000 
> 12.0000   9.0000 
> 13.5000  10.0000 
> 16.5000  12.0000 
> 18.0000  13.0000 
> 
> ..where the 2nd col contains the frame numbers (1, 2, 3 till the last, with
> respective times of 0, 1.5ps, etc. in the 1st col).
> 
> I obtain a new trajectory that contains 4 frames, at times 12, 13.5, 15 and
> 16.5ps. I would like the same but without the frame at 15ps, as specified in my
> myDrop.xvg file.. 
> 
> Thanks for any further suggestion!
> 

use the -sub flag with an index file containing the frame numbers.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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