CHARMM Development Project
Posted By: shane yue Born radius for Fe - 09/10/14 06:03 PM
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
Posted By: lennart Re: Born radius for Fe - 09/10/14 06:30 PM
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.
Posted By: shane yue Re: Born radius for Fe - 09/10/14 06:57 PM
Hi Lennart,

Thanks for your suggestion. Nice day!

Best
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