[gmx-users] Potential energy increases

Ken Rotondi ksr at chemistry.umass.edu
Wed Jun 8 18:49:59 CEST 2005

The potential energy is a function of the system temperature. As David 
stated earlier today, the product of energy min. is a structure likely 
populated near 0K. If you ran your simulation at a higher temperature 
then you did, you'd see that it would take longer to reach a stable 
potential energy. So, your result is quite correct.


On Jun 8, 2005, at 5:37 AM, Binbin Liu wrote:

> Dear all,
> After energy minimisation, I applied equilibrium simulation to the 
> system.
> There is one thing seems odd to me. The potential energy of the whole 
> system
> increased at the start several steps of simulation and then reached 
> stable.
> My questions is if this is correct or not. What does cause this 
> phenomena?
> Binbin
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