Dear sirs, I was under the impression the CUT parameter in amber7 did
both, cut-off nonbonded interactions AND set a radius for the born radii
calculations. Therefore, the RGBMAX was not infinite; not all of the
atoms were included in the born radii calculations. Am I mistaken?
Thanks
-Sergio
On Wed, 6 Oct 2004, Carlos Simmerling wrote:
> results from the GB model in AMBER 7 and 8 should match, I've done that
> test myself. Make sure that you look at the new variable RGBMAX, it wasn't
> in AMBER7 and can affect the comparison. In AMBER7, the RGBMAX was
> effectively infinite. Otherwise the results will be completely
> comparable, at least
> for IGB=1.
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Oct 06 2004 - 18:53:00 PDT
