VDW energy: positive or negative?

From: PANAGIOTA KYRIAKOU (kyria008_at_gmail.com)
Date: Tue Mar 04 2014 - 17:20:53 CST


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

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