AMBER Archive (2005)

Subject: Re: AMBER: rborn(i) in egb.f

From: Harianto Tjong (harianto_at_mailer.sb.fsu.edu)
Date: Tue May 03 2005 - 17:13:16 CDT

Dr. Case,
I have tried it, but I have no clue whether this set of radii for EGB
calculation (igb=2)
are the same as those from ambpdb -r.
I could not see what igb=2 uses as input radii parameter, but definitely
I could see ambpdb -r result.

Furthermore in egb.f, I read:
"(rborn(i) - offset)*si "
Can you give me the reference to find out the mutual overlaps scaling
factor 'si' ?
How do I assign this rborn(i) to be the same as ambpdb -r radii ?

Thank you.
Sincerely yours,
Harianto.

David A. Case wrote:

>On Tue, May 03, 2005, Harianto Tjong wrote:
>
>>What will be the result if I type "set default PBradii bondi" in leap ?
>>Will this give the same output Born radii as ambpdb -r command does?
>>
>
>Is there a reason why you can't try this yourself and see what happens?
>
>...dac
>
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