On Mon, Jul 25, 2016, Thakur, Abhishek wrote:
> I am planning to go for QM//MM calculations with the average structure
> generated.
Doesn't sound like a very good idea, for the same reasons that average
structures are often (very) distorted. If you need some average starting
point, consider taking the structure from the trajectory that is the closest
to the average.
...dac
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Received on Mon Jul 25 2016 - 19:00:02 PDT
