On Mon, Mar 10, 2008, Holly Freedman wrote:
> I am attempting to use a CHARMM-based program that asks for effective
> Born radii in one of the columns of the input pdb. I am not a CHARMM
> user though and I don't have the CHARMM code installed, and so if
> possible I would like to calculate these radii using AMBER. Is there
> a way to get AMBER to output these Born radii?
See the "rbornstat" variable, which does what you want. Except(!), it outputs
the effective radii from the *Amber* gb models, which will be different than
from CHARMM gb models. There may be important differences between these.
...dac
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Received on Wed Mar 12 2008 - 06:07:34 PDT
