Re: the total energy of single H2O molecule

From: Jérôme Hénin (
Date: Wed Apr 21 2010 - 11:50:13 CDT


On 21 April 2010 16:11, uu zhu <> wrote:
> Dear all,
> These days, I found that after minimizing one H2O molecule, the total energy
> of single H2O is zero. Is this value right?


> And I also found that the total
> energy of one single K+ ion is zero as well.

That is correct as well.

There are potentially implicit questions behind what you asked, but I
will let you formulate them explicitly. You might answer them
yourself in the process. Many people who work with NAMD all the time
have never thought about these questions, so the earlier, the better.


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