AMBER Archive (2009)

Subject: [AMBER] help with RESP tutorial using antechamber and gaussian

From: Josmar R. da Rocha (bije_br_at_yahoo.com.br)
Date: Sun May 03 2009 - 12:59:23 CDT

Hi,

I'm bit lost in the tutorial that shows how to get RESP
charges for a organic molecule using Antechamber and Gaussian
(http://ambermd.org/antechamber/efz.html). To be more specific, I'm
wondering why I should use the STEP 12 to get the respin1 and respin2
files since the files ANTECHAMBER_RESP1.IN and ANTECHAMBER_RESP2.IN
generated in STEP 4a have the same content as in respin1 and respin2
files, respectively. The charges assigned to the prepi file generated
in STEṔ 4a are not supposed to be the RESP charges? Are there any more
steps before getting RESP charges for the molecule? I would be thankful
if someone could help me to clarify my mind!

Regards,

Josmar Rocha

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