[gmx-users] AutoDock --> GMX

[David van der Spoel]

On Tue, 2005-03-01 at 17:10 +0200, Arturas wrote:
> Hello, all,
> 
> Is there any software for automated converting of docking result(-s) from
> AutoDock calculations to GROMACS formats (maybe pre-prepared jobs,
> etc.) ?
The largest problem as I see it is that Autodock messes up the order of
the atoms in the ligand. Apart from that you still need to have a force
field for the ligand which can be problematic depending on composition.
> 
> With best
> Arturas Z.
> 
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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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