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Born radius for Fe
#34385 09/10/14 06:03 PM
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Hi CHARMM staff!

Hope you're enjoying the week! I have a question wrt GBSW. How can I derive Born radius for Fe? As I know, there has not been such a parameter yet...

Thanks in advance.

Best


Zhi (Shane) Yue
Department of Chemistry
University of Chicago
Re: Born radius for Fe
shane yue #34386 09/10/14 06:30 PM
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While you wait for an answer from CHARMM Staff (there is no such thing) my suggestion is that you follow the procedure used in the original papers describing the GBSW model. For Fe this is not likely to be easy.

If you are truly interested in how I experience this week, perhaps also comparing to other similar weeks,I can send you more information off-list.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: Born radius for Fe
lennart #34387 09/10/14 06:57 PM
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Hi Lennart,

Thanks for your suggestion. Nice day!

Best


Zhi (Shane) Yue
Department of Chemistry
University of Chicago

Moderated by  BRBrooks, lennart, rmv 

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