From: Gilles T. <gil...@cg...> - 2008-09-17 08:09:59
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I have noticed a strange behaviour of the APBS module. I used it a lot recently and it works perfectly for 95% of the structures I analyzed. I usually fetch the pdb code, then remove waters, heteroatoms and so on. I also noticed that in some cases, when the b factor is quite big (over 100) APBS cannot work the pdb file because it mixes up the b factor and the number which is just before (occupancy). But I managed with that, I usually erase the b factor to 0 before doing the APBS calculation and everything works fine then. The other strange behavious is related to nothing I can pinpoint unfortunately. For some files (I always fetch them with the fetch command from Pymol), I can set the grid OK and when I launch APBS, I can see the file being processed (I see the select and hydrogens go on!) and then it stops with the following error message: ObjectMapLoadDXFile-Error: Unable to open file! ObjectMapLoadDXFile: Does 'pymol-generated.dx' exist? All the paths for APBS are correctly setup, the temp files are setup as well. If I then fetch a new file, APBS works, even for several files (one after another) and if I come back to the file I wanted to do first, it gives me the same error message (BTW, the pdb file is 1CJC). Any help would be greatly appreciated!!! |