From: Bjoern Olausson (
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:

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:

And why not use Google???:


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