AMBER Archive (2007)

Subject: AMBER: RESP charges for charged species

From: Michel Becker (michelbeacker_at_web.de)
Date: Tue Jan 16 2007 - 15:44:26 CST

Dear amber users,

I would like to derive RESP charges for an charged molecule but I am a bit suspicious whether I could obtain reasonable charges for charged species with this method at all

Precisly I would like to derive charges for an quaternary amine. It would be very nice if someone of you could help me.

With best regards

Michel

 

        
Viren-Scan für Ihren PC! Jetzt für jeden. Sofort, online und kostenlos.
Gleich testen! *http://www.pc-sicherheit.web.de/freescan/?mc=022222* [http://www.pc-sicherheit.web.de/freescan/?mc=022222]

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu