[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.

Jim 

> -----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
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search 
> before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php




More information about the gromacs.org_gmx-users mailing list