Re: [gmx-users] problem while simulating metal ions

- Original Message - From: Kwee Hong Date: Wednesday, July 7, 2010 11:36 Subject: [gmx-users] problem while simulating metal ions To: gmx-users@gromacs.org --- | > > Hi. > > I'm trying to subject a metall

[gmx-users] problem while simulating metal ions

Hi. I'm trying to subject a metalloprotein bound to cadmium to a molecular dynamics. I've defined the cadmium ion in the atom type parameter file (ffGa56a6.atp) and residue database (ffG53a6.rtp). And the bond length and bond angle between the cadmium and sulphur of the metalloprotein ha