qmmm free energies

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Hi,

I have question about the example of qmmm free energy calculations in the online manual. In this example, the lamda_i and lamda_i+1 are specified as 0.0 and 0.1, respectively. Since double wide sampling is used, but it seems to me that lamda_i-1=-0.1 is meaningless. I am sure if am correct. Thank you. Roy

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You are correct it would not make sense for double wide sampling. It is not totally meaningless though as you can use it to estimate derivative at lambda=0

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Thanks for you reply. Could you also explain the difference between "nsamples" in QM/MM directive and "data" in MD directive. I am little confused by these two numbers. Thanks again.

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These are essentially the same. It is more convenient (for coding reasons) to define it in QM/MM through nsamples


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