AMBER Archive (2004)

Subject: Re: AMBER: Born radii

From: David A. Case (
Date: Fri Jun 25 2004 - 10:36:20 CDT

On Fri, Jun 25, 2004, Marcin Krol wrote:

> Where can I find values of Born radii (bondi, mbondi, mbondi2) used in GB
> electrostatic calculations? Are they stored in a file, or calculated from
> vdw radii?

Information and literature references are given on p. 69 of the Users' Manual.
The values themselves are in the file $AMBERHOME/src/leap/src/leap/unitio.c,
starting at about line 5173.


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