[gmx-developers] Amber ff?
feenstra at chem.vu.nl
Mon Sep 22 11:50:45 CEST 2003
Erik Lindahl wrote:
> 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...
I got a reply from Eric Sorin, and hopefully he will give us the preliminary
ff files. I'll see how far we can get with those and 3.x pdb2gmx... I'd think
others would also be interested in a 3.x 'backport' Amber ff...?
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| _ _ ___,| K. Anton Feenstra |
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