[xcrysden] XCrySDen Digest, Vol 12, Issue 13

[Tone Kokalj]

On Tue, 2008-12-23 at 07:23 -0800, Hana Milani wrote:
> dear Tone,
> 
> I wanted to know if there's a way that I add the h-bonds via xcrysden
> and get the coordinates from xcrysden, then, I optimize the system!!!

No, there isn't.

[well actually there is something via the AdvGeom menu that is activated
only for CRYSTAL package (because it uses crystal behind the scene); if
you have CRYSTAL program, then refer to crystal manual]


> I have put time to add h-bonds to a nanowire to saturate the dangling
> bonds, but after all I didn't get to good results. I have gone through
> doing it via hyperchem, I got to awful results.

I would presume that by visual examination of H-saturated dangling bonds 
one may estimate if the structure is reasonable, however, I have no 
experience with H-saturation ...

Regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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