[gmx-users] AutoDock --> GMX

Arturas a3arzi at vaidila.vdu.lt
Wed Mar 2 10:28:47 CET 2005

Actually, docking followed by MD would be a very great tool.

I'm not strong in writing software code - just basics in Delphi and
Python for personal needs. I could help with some things, if my
competence would be enough.


DvdS> On Wed, 2005-03-02 at 10:50 +0200, Arturas wrote:
>> 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 ? :-)

DvdS> You are welcome to help coding! Actually, Erik Lindahl recently
DvdS> implemented energy-only inner loops which are quite a bit faster than
DvdS> the current ones which compute forces too, and using this new code would
DvdS> allow for a very efficient docking implementation...

More information about the gromacs.org_gmx-users mailing list