Dear all,
I am testing GIST calculation in my system by following this tutorial
http://ambermd.org/tutorials/advanced/tutorial25/section3.htm
and it has been failed when I have used “helper script” for making recommended gist input commands. So I am wondering its universal script or should be changed. I have used it on my ligand-bound pdb structure with the same name used (4QC) in the tutorial but got the following error. Any suggestion/help would be appreciated.
['4QC']
Traceback (most recent call last):
File "FindCentroid.py", line 207, in <module>
parseData(line)
File "FindCentroid.py", line 126, in parseData
ATOM.append(Atom(name,idnum,char,tp,att1,att2,x,y,z,av,bv,n,line))
File "FindCentroid.py", line 74, in __init__
Self.point = Point(float(x),float(y),float(z))
ValueError: invalid literal for float(): -4.180 12
Bests
Zahra
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Received on Tue Jul 30 2019 - 03:30:02 PDT
