[gmx-users] group temperatures and kinetic energies

[Dmitri Dubov]

I'm awfully sorry for groundless troubling! The sum of group kinetic energies IS STRONGLY EQUAL to the total one. Really I did compared the outputs of DIFFERENT simulations...

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Dear gmx'ers,

I am somewhat confused relating temperatures and kinetic energies in gromacs output.
I simulate NVE system of N0 rigid molecules in vacuo, 'comm_mode' is set to 'None'. 

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What is the real source of this difference?


-- 
Regards,
 Dmitri                          mailto:ddubov at ngs.ru
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