AMBER Archive (2004)

Subject: Re: AMBER: parameters for neutral Arg

From: Adrian E. Roitberg (roitberg_at_qtp.ufl.edu)
Date: Fri Apr 23 2004 - 16:05:03 CDT

between you and I, why would you need a neutral ARG ? As far as I know
noone has ever seen one. Taking a H+ out of Arg would destroy
delocalization to the point of costing way too much energy.

thanks

Mikyung Seo wrote:
> Hello Amber users,
>
> I know that there are parameters for neutral Lys, Asp, Glu and His in AMBER.
> Does anybody have Amber94 parameters for neutral Arg?
>
> Could you help me how to calculate the charges with Gaussin for neutral Arg if
> I need to calculate? Can I use any basis set for it?
>
> Thanks.
> Mikyung
>
>
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-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu
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