Hi
I was trying to compute charges in Antechamber for a simple molecule (DMSO) ...
Of the S and O charges I get in 2 different programs following
identical values (Materials Studio, OpenBabel) ....
1 S 0.0159
2 O -0.2577
So this 2 programs agrees on the results ...
But Antechamber gives after the -c gas command:
ATOM 1 S1 -0.014965 s4
ATOM 2 O1 -0.681812 o
Any glue what can be wrong ?
Michal
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Received on Tue Jan 14 2025 - 06:30:02 PST
