Hi all,
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?
Many thanks,
Mu Xia.
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Received on Mon Dec 10 2012 - 01:30:03 PST
