[gmx-developers] Amber ff?

[Erik Lindahl]

Hi,

The problem is that pdb2gmx really screws things up since it has tons 
of things hardcoded for united atom force fields with naming exactly 
has gromos/gromacs. It assigns wrong hydrogen types in nucleic acids, 
etc.  David and I have started looking into that, but I don't expect we 
will release it until we have a more general pdb2gmx, or rather: until 
we have replaced pdb2gmx with the xml code...

Cheers,

Erik


On Friday, September 19, 2003, at 05:09 AM, Anton Feenstra wrote:

> Hi Erik,
>
>
> We're dying to get our hands on some version of the Amber ff in 
> Gromacs.
> Since you've been mentioning bits and pieces on the progress from Vijay
> Pande's group on this, do you know if there is *any* version available,
> even not tested (fully), that we could start shooting at?
>
>
> -- 
> Groetjes,
>
> Anton
>  _____________ _______________________________________________________
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> |  _   _  ___,| K. Anton Feenstra                                     |
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