[gmx-users] Superpositioning small molecules

[Anu Tervo]

Hi,

mol2 files reading/writing capabilities in Gromacs would be a great
benefit for people focusing on small molecules! mol2 is the file
format mainly used or at least understood by the programs in this area;
thus, this would increase the compatibility between Gromacs and these
programs essentially. The idea is appreciated.

Regards,
		-Anu
--
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Anu Tervo, M.Sc.(Pharm.), Kemian asiantuntija, CSC
PL 405 02101 Espoo, Puh 09 4572228, Fax 09 4572302
s-posti:anu.tervo at csc.fi
CSC on tieteen tietotekniikan keskus, http://www.csc.fi/

Anu Tervo, M.Sc.(Pharm.), Application Scientist, Chemistry, CSC
P.O.Box 405 02101 Espoo,Finland, Tel +358 9 4572228, fax +358 9 4572302
e-mail:anu.tervo at csc.fi
CSC is the Finnish IT Center for Science, http://www.csc.fi/
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On Fri, 9 Jan 2004, 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?
>
>
> --
> Groetjes,
>
> Anton
>   _____________ _______________________________________________________
> |             |                                                       |
> |  _   _  ___,| K. Anton Feenstra                                     |
> | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
> |(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
> | \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
> |             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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> |             | (Red Hot Chili Peppers)                               |
> |_____________|_______________________________________________________|
>
>
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