AMBER Archive (2008)

Subject: AMBER: Charge derivation: RESP vs. antechamber

From: Catein Catherine (askamber23_at_hotmail.com)
Date: Tue Apr 29 2008 - 05:21:54 CDT

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
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