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)
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!
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