Subject: vdw radii from Insight Discover

From: "Surjit B. Dixit" <[email-masked]>
Date: Thu, 6 Feb 1997 13:39:13 +0530 (IST)

you could find this value from the *.frc file.
In the pull down where you select potential, you can save the
ff (make a copy). If cvff is the force field you saved, you
would get a file cvff.frc. Within this file there would be
a set of vdw parameters, the Aij abd Bij values.
you can calculate r and e values from there.
Aij = 4*e*r^12
Bij = 4*e*r^6

yes, vdw radii can also be noted from the modify/elements
pull down but that might not be the value used by Discover.

> 
> does anyone know how to extract values of the van der waals
> radii from Insight Discover? 
> 

____________________________
Surjit B.Dixit
PhD Student                         Telephone:+91 11 666979 Extn.:7602
Chemistry Department,                Facsimile:+91 11 6862037
Indian Institute of Technology,      Email : [email-masked]
Hauz Khas,                                   [email-masked]
New Delhi 110016,
India.