Dear Justin Thank you for your previous reply How to solve error obtained when i invoke command as follows ./setupUmbrella.py summary_distances.dat 0.2 run-umbrella.sh &> caught-output.txt I got error as follows in Caught_output .txt
File "./setupUmbrella.py", line 182, in <module> out = main() File "./setupUmbrella.py", line 150, in main distance_table = readDistanceFile(distance_file) File "./setupUmbrella.py", line 49, in readDistanceFile value = float(columns[1]) IndexError: list index out of range As you mailed me in previous mail i showed the dist.xvg file also i have obtained this .xvg file through your Distance.pl script It contains as follows This file was created Sun Jun 17 19:23:40 2012 # by the following command: # g_dist_d -s 0.154protopull.tpr -f conf143.gro -n index3.ndx -o dist143.xvg # # g_dist_d is part of G R O M A C S: # # Great Red Owns Many ACres of Sand # @ title "Distance" @ xaxis label "Time (ps)" @ yaxis label "Distance (nm)" @TYPE xy @ view 0.15, 0.15, 0.75, 0.85 @ legend on @ legend box on @ legend loctype view @ legend 0.78, 0.8 @ legend length 2 @ s0 legend "|d|" @ s1 legend "d\sx\N" @ s2 legend "d\sy\N" @ s3 legend "d\sz\N" 143.0000000 0.5957624 0.0363277 -0.0382985 0.5934192 Like above several dist file i have obtained as dist25.xvg, dist130.xvg, dist158.xvg Also i have one doubt What is the difference between .xvg file obtained by both distance.pl script and g_dist tool Can i use the .xvg file obtained through g_dist command as summary_distance.dat by mere renaming .xvg file Thanks in advance
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