[EMAIL PROTECTED] 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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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