[gmx-users] energy unit

Justin A. Lemkul jalemkul at vt.edu
Mon Aug 30 01:27:22 CEST 2010

Moeed wrote:
> Dear Justin,
> Thanks for your explanation. I am sorry to bother you again. Like you 
> said: "a mole of a given species in the given configuration would have 
> this energy in kJ". This is absolutely clear but actually I think 
> increasing the total energy with system size contradict this statement 
> unless values given by g_energy are in KJ/system. If there are more 
> interactions in a bigger system, as you said eventually values refer to 
> mole number of particles (regardless of number of particles). If there 
> are half  Na (avogardo) particles, finally energy is multiplied by 2 to 
> get KJ/mole and if there are 10*Na, g_energy divides total energy by 10. 
> Please enlightem me on this issue. Many thanks

The proper interpretation is related to what I said earlier.  The value of 
energy in kJ/mol for your system would not be "kJ/system" but rather "kJ per 
mole of that particular system in that particular configuration"  In a way your 
interpretation might be right, but I was hoping to use the microscopic example 
as a way to provide the underlying rationale.


> Moeed


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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