[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.

Best regards,

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?

More information about the gromacs.org_gmx-users mailing list