Re: AMBER: parameters for neutral Arg

From: Adrian E. Roitberg <roitberg.qtp.ufl.edu>
Date: Fri, 23 Apr 2004 17:05:03 -0400

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
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
> 


-- 
                            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.qtp.ufl.edu
============================================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 23 2004 - 22:53:01 PDT
Custom Search