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

From: Josmar R. da Rocha <bije_br.yahoo.com.br>
Date: Sat, 9 May 2009 01:08:54 +0100

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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Received on Wed May 20 2009 - 15:15:49 PDT