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

[teklebrh at ualberta.ca]

Thank you Mark!

Rob

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
>
>