[gmx-users] adding a metal ion to the force field

[David van der Spoel]

On Tue, 2005-05-24 at 07:09 +0000, balamurugan r wrote:
>   
> Dear Sir,
>         I have certain doubts with regard to adding a metal ion to the
> force field.  Is it really enough 
> 1.  to create a .itp file 
> 2.  add the mass and charge details in the itp file 
> 3.  and to add the name and mass of the metal ion in the atp file of
> the force field.  
> 
> Will this suffice to define the metal ion in the frce field.
The hard stuff is the Lennard Jones parameters. You don't say which
metal, but you can check www.ccl.net (Computation Chemistry mailing list
archives)
> 
> 
> 
> Balamurugan.R
> Bioinformatics centre,
> Pondicheery University,
> Pondicherry.
> 
> 
> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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