Important Notice: Our web hosting provider recently started charging us for additional visits, which was unexpected. In response, we're seeking donations. Depending on the situation, we may explore different monetization options for our Community and Expert Contributors. It's crucial to provide more returns for their expertise and offer more Expert Validated Answers or AI Validated Answers. Learn more about our hosting issue here.

Why does QikProp return non-integer hydrogen-bond counts?

April 26, 2017counts non-integer qikprop Return

0

10 Posted

Why does QikProp return non-integer hydrogen-bond counts?

1 Answer

0

10 Posted

Values representing the number of hydrogen bonds in evaluated structures are averages taken over a number of configurations. These values derive from an algorithm which was refined using results from earlier Monte Carlo studies.