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Author Topic: C-H...O bonds  (Read 4163 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
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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
Dr. Xiang-Jun Lu [律祥俊]
Email: xiangjun@x3dna.org
Homepage: http://x3dna.org/
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Created and maintained by Dr. Xiang-Jun Lu [律祥俊], Principal Investigator of the NIH grant R01GM096889
Dr. Lu is currently affiliated with the Bussemaker Laboratory at the Department of Biological Sciences, Columbia University.