Hi,
I just want to protonate a PDB structure, add charges and then convert it to MOL2 format, but on the first step I get a strange error:
I build up a protocol with just the components:
a) PDB reader
b) Add Hydrogens
c) Accelrys DS Visualizer
I use the default options in all of them. I tried with different PDB files (which give no error when adding H's with MOE) and different viewers (pymol for instance) and I see that the resulting structure is wrong, there is a lot of zeroes on the resulting structure (see attachemnt)
Where is the error?
I just want to protonate a PDB structure, add charges and then convert it to MOL2 format, but on the first step I get a strange error:
I build up a protocol with just the components:
a) PDB reader
b) Add Hydrogens
c) Accelrys DS Visualizer
I use the default options in all of them. I tried with different PDB files (which give no error when adding H's with MOE) and different viewers (pymol for instance) and I see that the resulting structure is wrong, there is a lot of zeroes on the resulting structure (see attachemnt)
Where is the error?
