Dear Amber Community,
I want to compare different sets of parameters for a cofactor to tell if they are equivalent or if one should be preferred. I can run one simulation with each set of parameters and compare the RMSDs, but would that be statistically meaningful? Is there a better approach for assessing the quality of forcefield parameters? Here I specifically have in mind comparing two different sets of charge distributions depending on, for example, the number or type of conformers included in RESP-fitting.
I’d greatly appreciate your advice!
Best,
Matthew
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Received on Thu Dec 21 2023 - 11:30:03 PST
