[gmx-users] question about energy and pressure

Dallas B. Warren Dallas.Warren at vcp.monash.edu.au
Thu Sep 21 02:09:46 CEST 2006

>1. I simualted a pure small molecule system. All the simulation is ok.
>when I use g_energy to calculate the energy of bond, angle, lj, and
>it gives the following energy. The energies is much bigger, about
50-100 times
>bigger than the reported data.  What's wrong? 

Well, that depends on what the reported data actually is to whether you
can actually make the comparison.

Is it for exactly the same system with the same forcefield?

Is it for the entire system or for per molecule?

Catch ya,

Dr. Dallas Warren
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 9524
When the only tool you own is a hammer, every problem begins to resemble
a nail.

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