AMBER: Charge derivation: RESP vs. antechamber

From: Catein Catherine <askamber23.hotmail.com>
Date: Tue, 29 Apr 2008 18:21:54 +0800

Dear Sir/Madam,
 
I am new to Antechamber, I could like to ask if we would like to do a calculation for an organic compounds, after doing antechamber, i notices the atomic charges were assigned as I can see from the xleap editor. Do I still need to do the RESP calculation to recalculate the atomic charges? Which atomic charges should I use?
 
Please kindly help.
 
Best regards,
 
Cat
_________________________________________________________________
News, entertainment and everything you care about at Live.com. Get it now!
http://www.live.com/getstarted.aspx
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Apr 30 2008 - 06:07:42 PDT
Custom Search