On Tue, May 03, 2005, Harianto Tjong wrote:
> 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.
Look at the "radii" section in the prmtop file.
>
> 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' ?
Look at the "screen" section in the prmtop file. See also Table 1 in
Ref. [43] in the Amber manual.
....dac
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Received on Wed May 04 2005 - 00:53:00 PDT
