Got it!<br><br>Ok, first lines:<br><br># CONSTRAINT 3.0<br># Component selection: 1 1 1<br># nSkip 1<br># Ref. Group 'protein_b'<br># Nr. of pull groups 1<br># Group 1 'protein_a' Pos. 3.099513 2.982803 3.377482<br>
#####<br>0.000000 -787.501479<br>0.002000 -271.159600<br>0.004000 -1147.351351<br>0.006000 -108.722797<br>0.008000 -97.813955<br>0.010000 58.592018<br>
0.012000 428.034442<br>0.014000 1022.187858<br>0.016000 -60.867559<br>0.018000 334.483373<br>0.020000 1328.818408<br>0.022000 940.307012<br>
0.024000 368.857413<br>0.026000 1680.598490<br>0.028000 857.879861<br>0.030000 362.426529<br>0.032000 1717.334105<br>0.034000 810.192387<br>
0.036000 105.655760<br>0.038000 1048.031839<br>0.040000 484.148742<br>0.042000 1312.769160<br>0.044000 392.305403<br>0.046000 657.477186<br>
0.048000 1044.452911<br>0.050000 -529.835976<br>0.052000 -1095.934393<br>0.054000 139.685674<br>0.056000 48.203666<br>0.058000 -414.626373<br>
0.060000 -1248.120499<br>0.062000 -586.320212<br>0.064000 -1656.690229<br>0.066000 -534.997888<br><br><br>Last lines:<br><br>1499.962036 -388.880258<br>
1499.964111 -1041.350388<br>1499.966064 -4.334934<br>1499.968018 -143.211905<br>1499.970093 -471.537546<br>1499.972046 -869.843672<br>1499.974121 515.680505<br>
1499.976074 694.682750<br>1499.978027 856.824896<br>1499.980103 -675.209433<br>1499.982056 -617.824015<br>1499.984131 137.441313<br>1499.986084 1628.044837<br>
1499.988037 907.738563<br>1499.990112 604.144941<br>1499.992065 2013.465537<br>1499.994019 890.140741<br>1499.996094 -158.400835<br>1499.998047 -77.586782<br>
1500.000122 -58.386616<br><br>Cheers, Giuseppe<br><br><div class="gmail_quote">2010/1/24 <span dir="ltr"><<a href="mailto:chris.neale@utoronto.ca">chris.neale@utoronto.ca</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Giuseppe:<br>
<br>
*** What I am looking for is raw -pd pull.pdo data from the first run. ***<br>
<br>
It looks like you did not define a name for -pd:<br>
<br>
mpiexec -n $NSLOTS mdrun_mpi -np 1 -v -s start_res.tpr -o output_res -c<br>
output_conf -pi pull.ppa -pn mdgrp1.ndx -po pullout -pdo pullout1 *<br>
<br>
so based on the -h info:<br>
<br>
-pd pull.pdo Output, Opt. Pull data output<br>
<br>
I want to see pull.pdo<br>
<br>
How about the first 100 lines and the last 20 lines.<br><font color="#888888">
<br>
<br>
-- <br>
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</font></blockquote></div><br>