Re: AMBER: RESP charges - multiple conformations

From: Austin B. Yongye <ayongye.sunchem.chem.uga.edu>
Date: Tue, 19 Apr 2005 08:43:45 -0400 (EDT)

> Use RED-I with 10 orientations and you will get it. I can also send you
> the
> un-official RED-II web site for multi-conformation & multiorientation RESP
> fit
> if you wish...
>
> [...]
>> Would be glad to know how to make RESP read more than two rows per
>> atoms.
>
> Please use RED-I or better RED-II and all is done automatically.
>

Please do send me the site at: ayongye.sunchem.chem.uga.edu
Will RED-x do this for more than 10 orientations? I am looking at say 100?
Thanks,
Austin-

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Apr 19 2005 - 13:53:00 PDT
Custom Search