Dear Mu Xia,
you could start by reading:
http://onlinelibrary.wiley.com/doi/10.1002/jcc.540161106/abstract
regards, Francois
> Our recent research is the MD of a non-standard nucleic acid, named
> Glycol Nucleic Acid (GNA).
> Prior to the MD, I should get the force field parameters of each
> individual "GNA nucleotide" , including the RESP charges.
> During the optimization at the level of HF/6-31g*, the structure of
> each nucleotide changes a lot compared to the crystal data. So I
> wonder whether it is proper to calculate the RESP charges based on
> the optimized structure of the nucleotide.
> My question is:
> In this case, could I calculate the RESP charges directly without
> optimization?
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Received on Wed Dec 12 2012 - 22:30:03 PST
