[Openmd-users] None conservation of energy in NVE

[Dan Gezelter]

Can you send me a copy of the .md file you are using?   It looks like there's some drift that could be related to the size of the time step, but I want to look in more depth at the other parameters you are using first.


Best regards,

 --Dan Gezelter


On Apr 27, 2010, at 12:03 PM, Ha, Tran Van wrote:

> Dear OpenMD Users,
> I did a MD NVE for test but I saw that the total energy is changed so that is not a constant
>  
> Time(fs) Total Energy(kcal/mol)     
>  
> 0      -207831.44
> 
> 5000   -207884.48
> 
> 10000  -207885.81
> 
> 15000  -207892.57
> 
> 20000  -207896.81
> 
> 25000  -207906.52
> 
> 30000  -207911.17
> 
> 35000  -207919.85
> 
> 40000  -207918.37
> 
> 45000  -207912.52
> 
> 
> Would you please help me to explaine this?
>  
> Best regards,
> 
> 
> 
> 
> Ha, Tran Van
> Hanoi University of Technology
> Faculty of Chemistry
> Department of Physical Chemistry
> 
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***********************************************
  J. Daniel Gezelter
  Associate Professor of Chemistry
  Director of Graduate Admissions
  Department of Chemistry and Biochemistry
  251 Nieuwland Science Hall
  University of Notre Dame
  Notre Dame, IN 46556-5670

  phone:  +1 (574) 631-7595
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