[gmx-users] Superpositioning small molecules

[Martina Bertsch, PhD]

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.

Best regards,
Martina

Anton Feenstra wrote:

> dastmalchi.s at tbzmed.ac.ir wrote:
>
>> Hi,
>> 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 
>> molecule
>> (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?
>
>