[gmx-users] Total Energy of the system is positive?

Mark Abraham mark.abraham at anu.edu.au
Tue Oct 26 08:28:22 CEST 2010

----- Original Message -----
From: teklebrh at ualberta.ca
Date: Tuesday, October 26, 2010 15:49
Subject: [gmx-users] Total Energy of the system is positive?
To: gmx-users at gromacs.org

> Dear Gromacs users,
> I have simulated a system for 10ns and found out that the Total 
> Energy of the system is positive and even the Epot of the system 
> is positive. Is the data then reliable. Before I run the 

Positive potential energy indicates the system would prefer to explode than stay condensed. Negative PE is a necessary but not sufficient condition for a stable condensed-phase system. Probably your topology or starting structure is badly broken.

> simulation i just check the energy min step and it was in fact 
> negative.
> What does this mean? and There is no flactuations in temp and 
> pressure.

Probably because you are looking at an energy minimization which has no velocities.

> In solvent one it was negative and in solvent 2 it is negative. 
> The same polymer but in diffrent solution. One solution give me 
> positive TE and the other not.

I don't know what "it" is.


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