[gmx-users] AutoDock --> GMX

[Arturas]

Hi,

The problems about data conversion AutoDock -> GROMACS is
understandable. Maybe is there any other, than AutoDock, docking
software which can "communicate" with GROMACS ?


Maybe such a function as docking is planed in the future versions of
GROMACS ? :-)

With best
Arturas


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DvdS> 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.) ?

DvdS> The largest problem as I see it is that Autodock messes up the order of
DvdS> the atoms in the ligand. Apart from that you still need to have a force
DvdS> field for the ligand which can be problematic depending on composition.

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