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