> Is it possible to obtain proper tetrahedral metal geometry for a modified
> peptide, whose structure was calculated using nmr restraints and using
> AMBER in restrained MD method.
> I am currently using non-boded ZAFF model to handle zinc. In my calculation
> of 200ps rMD in GB model metal geometry is deviated from ideal geometry
> (tetrahedral to trigonal bipyramidal). For the moment I have removed the
> nmr restraints in the coordination, because on the ligand peaks was not
> identified due to sever overlap and since bond between ligands were
> defined. Could any one suggest me in solution NMR structure is it possible
> to maintain geometry in rMD protocol.
