Re: AMBER: vdW parameters for chlorine atom

From: David A. Case <>
Date: Wed, 17 Jan 2007 17:55:15 -0800

On Wed, Jan 17, 2007, Austin B. Yongye wrote:
> gaff.dat and parm99.dat have vdW parameters, but I think polarizabilities
> were included in the development of those parameters?

Neither gaff.dat nor parm99.dat are for polarizable potentials. My guess is
that the gaff.dat value is likely to be based on more experience with
chlorine-containing compounds than is parm99, but I am no expert here.

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Jan 21 2007 - 06:07:14 PST
Custom Search