Dear justin Thank you for your previous reply
I am doing Umbrella sampling in gromacs
I have 30 set of initial configuration in .gro file format .Now i would like to
do NPT equilibration and umbrella sampling for all these configuration (for
these i have to carry out 30 times equilibration and 30 times umbrella
sampling) to Automate these process i used the python script provided by Mike
Harms. but when invoke the 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
Traceback (most recent call last):
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
I have all the required files ( index.ndx files , dist.xvg files, , .gro files
and .mdp files) in the running directory
How to solve these error
Thanks In advance
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