VMD-L Mailing List

From: Jennifer Williams (Jennifer.Williams_at_ed.ac.uk)
Date: Thu May 27 2010 - 10:21:49 CDT

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 

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