<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Pre-process the myDrop.xvg? I supply my awk script (not tested).<br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">NR==1 {<br> t0=$1;<br>}<br><br>NR>1 {<br> t=$1;<br> while(t0<t-1.5) {<br> t0+=1.5<br> print t0" "1<br> }<br> print $0;<br> t0=$1<br>}<br><br>Regards,<br>Yang Ye<br><br>----- Original Message ----<br>From: "pascal.baillod@epfl.ch" <pascal.baillod@epfl.ch><br>To: gmx-users@gromacs.org<br>Sent: Tuesday, June 12, 2007 4:22:03 PM<br>Subject: [gmx-users] Re(2): trjconv -drop drop.xvg ??<br><br><div>Dear Yang Ye,<br><br>Thank
you very much for the helpful suggestion. With options -dropunder and<br>-dropover and -drop, I can indeed truncate the trajectory written by trjconv,<br>but not the way I wish.<br><br>In the following example, I have a 50ps trajectory with frames saved every<br>1.5ps. I would like to write a new trajectory containing only the frames at<br>times 12, 13.5 and 16.5. The best I managed, playing with the options, was<br><br>trjconv -f 50ps.xtc ....... -drop myDrop.xvg -dropover 12 -dropunder 9<br><br>..with the following in myDrop.xvg:<br><br>10.5000 8.0000 <br>12.0000 9.0000 <br>13.5000 10.0000 <br>16.5000 12.0000 <br>18.0000 13.0000 <br><br>..where the 2nd col contains the frame numbers (1, 2, 3 till the last, with<br>respective times of 0, 1.5ps, etc. in the 1st col).<br><br>I obtain a new trajectory that contains 4 frames, at times 12, 13.5, 15 and<br>16.5ps. I would like the same but without the frame at 15ps, as
specified in my<br>myDrop.xvg file.. <br><br>Thanks for any further suggestion!<br><br>Pascal <br><br><br><br>*******************************************************************************<br>Pascal Baillod (PhD student) <br>*******************************************************************************<br>Swiss Federal Institute of Technology EPFL Tel: +41-(0)21-693-0322<br>Institute of Chemical Sciences and Engineering , Fax: +41-(0)21-693-0320<br>Laboratory of Computational Chemistry and Biochemistry pascal.baillod@epfl.ch<br>Room BCH 4121, Avenue Forel, <a target="_blank" href="http://lcbcpc21.epfl.ch">http://lcbcpc21.epfl.ch</a><br>CH-1015
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