[gmx-users] Total Energy of the system is positive? Thank you Mark!

teklebrh at ualberta.ca teklebrh at ualberta.ca
Tue Oct 26 17:11:40 CEST 2010

Thank you Mark!


Quoting "Mark Abraham" <mark.abraham at anu.edu.au>:

> ----- 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.
> Mark

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