Hi,
I'm debugging the workings of the above. In the file
formats/gaussformat.cpp we are calling
mol.SetTotalCharge(charge);
however, down the line the function
mol.EndModify();
is called which resets the charge. Without this call however the
atomtype perception does not work well.
Question therefore is how can I change the total charge of an OBMol?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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