[gmx-users] Adding FE2+ parameters

Hannes Loeffler Hannes.Loeffler at stfc.ac.uk
Tue Jan 10 18:42:23 CET 2017

On Tue, 10 Jan 2017 12:19:15 -0500
Justin Lemkul <jalemkul at vt.edu> wrote:

> On 1/10/17 12:09 PM, CROUZY Serge 119222 wrote:
> > Hello Hannes
> >
> > I'm perfectly aware how you need to be careful in using metal
> > parameters - checking for which solvent and which coordination they
> > have been created for. In my case structural metal coordinated to
> > protein amino acids... I did try to see in Li/Merz parameters which
> > line could resemble the parameters in Gromacs for Zn2+ but with no
> > success - This brings me back to the original question, where do Zn
> > parameters in Gromacs 54a7 come from ?  Knowing this I could try
> > deduce parameters for Fe2+ 
> This came up recently, and the best answer that I found was: these
> parameters have simply always existed in GROMOS.  The only reference
> I could find was the GROMOS manual itself, which requires payment of
> a license fee to even read.  If that's not correct, someone please
> speak up!

I can only correct you about the availability of GROMOS.  Since the mid
last year the source code and the manual are available from their web
page.  There only seems the need for a license when one wants to use it
in connection with CPMD.


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