Re: VDW energy: positive or negative?

From: Kenno Vanommeslaeghe (kvanomme_at_rx.umaryland.edu)
Date: Tue Mar 04 2014 - 17:50:50 CST

http://en.wikipedia.org/wiki/Lennard-Jones_potential
See that steep repulsive wall on the left side? Basically, attractive
electrostatic forces can, and in many cases will, pull the system a little
bit up that wall, into the positive region.

And that's all I have to say about that.

On 03/04/2014 06:20 PM, PANAGIOTA KYRIAKOU wrote:
> Hello,
>
> I was wondering if someone could give me a rigid and detailed explanation
> of why the VDW energy is positive in many systems (while the total energy
> is negative), such as a protein in a solvated box? I read at a previous
> post that it is related to the water model
> (http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2005-2006/3358.html).
>
> Could someone provide some more details on this issue?
>
> This is a general question and not specific to a simulation run , so this
> is why I am not including any input/output files.
>
> Giota
>
> Panagiota Kyriakou
>
> Graduate Student
>
> Dept. of Chemical Engineering and Materials Science
>
> University of Minnesota
>
>
> email: kyria008_at_umn.edu <mailto:kyria008_at_umn.edu>
>

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