sorry for the confusion. I don't ever use a cutoff in my GB simulations,
so what I meant was that with no nonbond cutoff you will still get one
for the radii in AMBER8 if you don't change RGBMAX. That's different
from AMBER7.
carlos
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling.stonybrook.edu
===================================================================
Sergio E. Wong wrote:
>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
>
>
>
>
>>
>>
>>
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Received on Wed Oct 06 2004 - 18:53:00 PDT
