Hello,
I'm running energy decomposition for my system. I'm using this input
file (see below), however the python script doesn't recognize the
&decomp keyword. Do I miss something. Sorry, I'm new to this script.
Thanks,
Khaled
Input file
&general
startframe=1, endframe=1000, interval=100,
keep_files=2, entropy=1,
/
&pb
istrng=0.15, fillratio=4.0
/
&gb
igb=2, gbsa=1, saltcon=0.150,
surften =0.0072, surfoff = 0.09,
/
&decomp
idecomp=1, print_res="1-237"
dec_verbose=1,
/
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Received on Wed Nov 10 2010 - 12:30:03 PST
