VMD-L Mailing List

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Fri May 28 2010 - 06:14:24 CDT

On Thursday 27 May 2010 17:21:49 Jennifer Williams wrote:
> Hi,
>
> I have a cif file of a metal organic framework. There is water
> coordinated but the XRD generated cif files only has the positions of
> the oxygens, not the hydrogens.
>
> Can someone recommend a *free* software which can do a hydrogen adjust
> and then a minimisation/optimisation to find the positions of these
> hydrogens whilst keeping all the known atoms fixed? Can VMD do this? I
> know Materials Studio can do this but I don't have access to this.
>
> Thanks
>
> Jenny
>

Check if Avogadro is sufficient for you:
http://avogadro.openmolecules.net/wiki/Main_Page

Schroedinger offers their Maestro interface for Academic research for free,
though most modules are commercial, but afaik there is a basic minimizer in
the free version.

And then there is Tinker:
http://dasher.wustl.edu/tinker/

And why not use Google???:
http://lmgtfy.com/?q=Molecular+design+software

Cheers
Bjoern 

-- 
Bjoern Olausson
Martin-Luther-Universität Halle-Wittenberg 
Fachbereich Biochemie/Biotechnologie
Kurt-Mothes-Str. 3
06120 Halle/Saale
Phone: +49-345-55-24942