Hello gmx users !!<br><br>I was trying to use template.c. There I printed out the coordinates of a trajectory file using the printf statement as under:<br><br clear="all">printf("Coordinates at t=%8.3f : %8.5f %8.5f %8.5f\n",fr.time,fr.x[n][XX],fr.x[n][YY],fr.x[n][ZZ]);<br>
<br><br>The output was<br>Reading frame 100 time 4400.000 Coordinates at t=4400.000 : 9.34053 4.26640 8.23887<br><br><br><br>This is the output of the 4400.000 th time or 100th frame of the first Atom in the trr file.<br>
<br>Secondly, I dumped the 100th frame using tpbconv (of the same trajectory as above) as:<br>trjconv -s *.tpr -f *.trr -dump 4400.00 -o frame100.pdb<br><br>The frame100.pdb reads as: <br><br>ATOM 1 N NGL A 1 93.405 42.664 82.389 1.00 0.00<br>
ATOM 2 H1 NGL A 1 93.849 42.216 81.599 1.00 0.00<br>ATOM 3 H2 NGL A 1 93.914 43.464 82.737 1.00 0.00<br>ATOM 4 H3 NGL A 1 93.577 41.958 83.090 1.00 0.00<br>ATOM 5 CA NGL A 1 91.980 42.980 82.205 1.00 0.00<br>
ATOM 6 HA NGL A 1 91.538 41.996 82.050 1.00 0.00<br>ATOM 7 CB NGL A 1 91.260 43.708 83.336 1.00 0.00<br>ATOM 8 HB1 NGL A 1 90.206 43.782 83.068 1.00 0.00<br>ATOM 9 HB2 NGL A 1 91.603 44.742 83.372 1.00 0.00<br>
<br><br>We can clearly see the difference in the coordinates of the 1st Atom (ATOM 1 N). <br><br>That is the coordinates produced by the template are different than those of trjconv's.<br><br>Can someone help me out to correctly printf the x, y z coordinate using the template.c file.<br>
<br>Thanks<br><br>Chandan<br><br>--<br>Chandan kumar Choudhury<br>NCL, Pune<br>INDIA<br>