13 Jun
2013
13 Jun
'13
4:55 p.m.
On Thu, Jun 13, 2013 at 12:50 PM, Mengbin Chen
So I added SMILES in Chemical string, but the conformation came out to be different than the input pdb file, even "none" was chosen for geometry optimization.
Could you please send us the input files off-list? This may be a bug, or it might simply be a misunderstanding about how to specify the different parameters. -Nat