[gmx-users] Superpositioning small molecules
Martina Bertsch, PhD
mbe404 at lulu.it.northwestern.edu
Fri Jan 9 09:28:00 CET 2004
Several virtual ligand libraries are in the mol2 format. The output of
the docking program GOLD is also in mol2 format. Therefore, yes, I do
believe people would be interested in the mol2 reading and writing
capabilities of GROMACS.
Anton Feenstra wrote:
> dastmalchi.s at tbzmed.ac.ir wrote:
>> Does any one know of the free program(s) to read in the small molecules,
>> preferably in mol2 of HIN formats, superimose them on the target
>> (using the selected atoms) and write out the new coordinates of the
>> superimposed molecule in a file.
>> Cheers, Siavoush
> Talking about file formats, would people be interested in mol2 reading
> and/or writing capabilities in Gromacs?
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