qmmm free energies

Guest -
	9:33:48 AM PDT - Thu, Jun 9th 2011 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

Clicked A Few Times	5:26:06 PM PDT - Thu, Jun 9th 2011 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

Guest -
	12:31:50 PM PDT - Fri, Jun 10th 2011 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.

Guest -
	9:36:23 AM PDT - Mon, Jun 13th 2011 These are essentially the same. It is more convenient (for coding reasons) to define it in QM/MM through nsamples

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