Re: the total energy of single H2O molecule

From: uu zhu (
Date: Wed Apr 21 2010 - 21:04:24 CDT

Thank you for your reply.
Since K+ ion has just one nonbonded value, it is easy to understand a zero
value of its total energy.
Well, for H2O, in my mind, does it mean that the CHARMM force field has
"omitted" the energy value of single H2O to simplify the minimization
Best regards,

On Thu, Apr 22, 2010 at 12:50 AM, Jérôme Hénin <>wrote:

> Hello,
> 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?
> Yes.
> > 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.
> Best,
> Jerome

Nanyang Technological University

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:02 CST