Dear all
I am a newbie to openbabel. I am recently interested in QEq methods which
can calculate partial charge based upon a certain input geometry. However i
try to use a command which i found in the internet "babel -imol Au12.mol
-omol2 Au12.mol2 --partialcharge qeq", but the result in Au12.mol2 shows
partial charge on atoms are all zero. I am wondering are there some steps
overlooked by me or is it the correct result predicted by Qeq method? It
seems to me the results not physically reasonable because for clusters it
shall be some charge dispersion which the numerical value might be small but
can't be all zero. I wonder if the developer or users can test it for me and
see if it is my problem or not ? Your kindness is much appreciated. I shall
provide the Au12.mol file for your convenience.
Best Peter
the Au12.mol start from the next line
pot= -957.376867514455
OpenBabel11251612193D
12 28 0 0 0 0 0 0 0 0999 V2000
0.6152 -1.2671 0.9866 Au 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 1.2671 0.9866 Au 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 0.6332 2.9883 Au 0 0 2 0 0 0 0 0 0 0 0 0
1.8568 -0.7339 -1.3991 Au 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 1.8484 -1.4181 Au 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 1.1620 0.6557 Au 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 1.5796 -1.8587 Au 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 -1.5796 -1.8587 Au 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -1.1620 0.6557 Au 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 0.7339 -1.3991 Au 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 -0.6332 2.9883 Au 0 0 2 0 0 0 0 0 0 0 0 0
-0.5769 -1.8484 -1.4181 Au 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
3 11 1 1 0 0 0
4 6 1 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
5 10 1 0 0 0 0
5 6 1 0 0 0 0
5 2 1 0 0 0 0
6 2 1 0 0 0 0
6 3 1 0 0 0 0
7 5 1 0 0 0 0
7 4 1 0 0 0 0
7 6 1 0 0 0 0
8 12 1 0 0 0 0
8 10 1 0 0 0 0
8 9 1 0 0 0 0
9 1 1 0 0 0 0
10 9 1 0 0 0 0
10 2 1 0 0 0 0
11 9 1 1 0 0 0
12 4 1 0 0 0 0
12 10 1 0 0 0 0
12 9 1 0 0 0 0
12 1 1 0 0 0 0
M END
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