[gmx-users] Why does total energy fall down??

Dallas Warren dallas.warren at vcp.monash.edu.au
Sun Mar 14 22:54:03 CET 2004

>     I am running md simulation on carbon system, but when I check the
>output of g_energy, I found that the potential energy, kinetic energy,
>total energy all falls down, I can not understand this unphysical
>results, here I attach my mdp file, can anyone help me with this?

It is tending towards an equilibrium energy?  The energy.xvg file that you 
sent only have about 2 ps worth of data, that is a very short time, and 
depending on the size and configuration of the system, is likely to be no 
where near enough time for the system to reach an equilibrium state of some 

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.

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