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Author Topic: C-H...O bonds  (Read 21134 times)

Offline auffinger

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C-H...O bonds
« on: June 06, 2013, 02:05:52 pm »
Hi Xiang-Jun,

Is there a way to define H-bond criteria for C-H...O bonds ?
Does DSSR calculate them ?
Any other hints about how to set up h-bonds in DSSR ?

Best,

Pascal
pascal auffinger
ibmc-cnrs
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Offline xiangjun

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Re: C-H...O bonds
« Reply #1 on: June 06, 2013, 03:30:09 pm »
There are provisions in DSSR for weak H-bonding interactions, but I take them as experimental. I will not get into the details until the fundamental parts of DSSR are done and written up.

Xiang-Jun

 

Created and maintained by Dr. Xiang-Jun Lu [律祥俊] (xiangjun@x3dna.org)
The Bussemaker Laboratory at the Department of Biological Sciences, Columbia University.