[gmx-users] Zn parameterization

Jim Kress jimkress_58 at kressworks.org
Fri Jul 24 23:48:38 CEST 2009

Probably because +2 is by far the most common oxidation state for Zn.


> -----Original Message-----
> From: gmx-users-bounces at gromacs.org 
> [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham
> Sent: Wednesday, July 22, 2009 10:00 PM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] Zn parameterization
> Marc Charendoff wrote:
> > Hello,
> > 
> >        I am curious - is there anyway to see what 
> assumptions were made when parameterizing the Zn 2+ ion? Was 
> it tetrahedrally or octahedrally coordinated? With waters 
> only or with imidazoles? Do the different force fields make 
> different assumptions?  Guidance appreciated.
> Without even knowing the force field to which you were 
> referring, we can't say anything other than to refer you to 
> the primary literature for that force field.
> Mark
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