Thank you Gio,
yes, I was using the -partialcharge gasteiger and it did not
work.the net charge was zero
I tried your advice, and I simply converted my PDB file to a MOL2 file and
then my molecule had partial charges that added up to +2, which is
correcteven though I did not speci
Hi all.
I'm trying to convert a pdb (PDB ID 1A94). In the beginning there are
2 ligangs with residue number 100 (named 0Q4) and chains A and E
accordingly. But after conversion by babel there is no more chain E
for residue 100, but there are 2 residues with id 100 and chain A.
In the HET section of
Hi Christos,
Please, can you tell us if you're using the tag "--partialcharge
gasteiger" or not, in your calculation?
I was having the same problem with many charged molecules. I noticed
that if you do NOT use that tag, obabel correctly calculate the
partial charges. For example if you're calcula
Hi Christos,
Please, can you tell us if you're using the tag "--partialcharge
gasteiger" or not, in your calculation?
I was having the same problem with many charged molecules. I noticed
that if you do NOT use that tag, obabel correctly calculate the
partial charges. For example if you're calcula
