On 6/12/2007 4:29 PM, David van der Spoel wrote:
[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.
Thanks, David. I also got to know this useful option for trjconv.
Pascal, perhaps you need to do some transformation for your myDrop.xvg
into an index file or use my awk script.
Regards,
Yang Ye
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