AMBER Archive (2009)

Subject: [AMBER] Can I use only a single point calculation to derive RESP charges?

From: Josmar R. da Rocha (bije_br_at_yahoo.com.br)
Date: Fri May 08 2009 - 19:08:54 CDT

Dear amber users,

I intend to derive RESP charges for NAD and NADP using REDIII. Since the crystallographic structures for both molecules complexed with the protein are available, can I use that conformation to derive RESP charges doing only a single point calculation?

Is there any on-line database where I can find the parameters for such common cofactors?

Thanks in advance!

Josmar Rocha 

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