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

[Yang Ye]

On 6/12/2007 4:29 PM, David van der Spoel wrote:
> 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.
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