ADL: autodock gridcenter troubles read

Krzysztof Małysiak kmalysiak at tlen.pl
Mon Jan 19 14:42:37 PST 2009


Hi there all !!

I have been using autogrid/autodock for a couple of days. I have noticed the following issue, that I cannot resolve with Google/documentation/FAQ, etc.

I am working on certain system protein/liganad. I prepare all the files with ADT. I have noticed, in the glg file produced by autogrid, that the gridcenter is not always accounted in the correct way by the software. For example (this happens not only for those nu,bers below, but generally for some numbers bigger than 20)
====================================
GPF> gridcenter 44.619 35.085 52.216      # xyz-coordinates or auto

Grid maps will be centered on user-defined coordinates:

		(0.000, 0.000, -0.000)
===================================
As might be seen, specified gridcenter is read but not interpreted by autogrid. I have also noticed, that removing some of the digits from the fractional part of gridcenter sometimes solves the problem. 

My config is:
Ubuntu 8.1
AutoDockTools 1.5.2
Autogrid 4
Python 2.5.1

Thanks for any replays,
Chris



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