AMBER Archive (2008)

Subject: Re: AMBER: output effective Born radii

From: David A. Case (case_at_scripps.edu)
Date: Mon Mar 10 2008 - 19:07:39 CDT

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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