Xplor dynamics analysis
lluis at aaRS
Tue Mar 28 18:25:39 EST 1995
Those of you who use XPLOR for molecular dynamics calculations may be
able to help me with a problem.
After having generated HUGE trajectory files I want to be able to extract
the energy values of each run from the log file. How to do that when the log
file is about 100 Mbytes big ?.
My only answer is to either use GREP or AWK to edit out the energy values
into a more manageable file, perhaps even a value column that can be directly
Does any of you out there have that kind of script ?. Can anyone suggest another
option ?. Any help will be appreciated if it saves me the headache of learning
GREP or AWK.
Thanks !, Lluis
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