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

[Yang Ye]

Pre-process the myDrop.xvg? I supply my awk script (not tested).

NR==1 {
   t0=$1;
}

NR>1 {
   t=$1;
   while(t0<t-1.5) {
        t0+=1.5
        print t0" "1
   }
   print $0;
   t0=$1
}

Regards,
Yang Ye

----- Original Message ----
From: "pascal.baillod at epfl.ch" <pascal.baillod at epfl.ch>
To: gmx-users at gromacs.org
Sent: Tuesday, June 12, 2007 4:22:03 PM
Subject: [gmx-users] Re(2): trjconv -drop drop.xvg ??

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!

Pascal 



*******************************************************************************
Pascal Baillod (PhD student) 
*******************************************************************************
Swiss Federal Institute of Technology EPFL            Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering ,    Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry    pascal.baillod at epfl.ch
Room BCH 4121, Avenue Forel,                            http://lcbcpc21.epfl.ch
CH-1015 Lausanne    
*******************************************************************************
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