qmmm free energies


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  • Guest -
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