[gmx-users] Energy conservation

Janne Hirvi janne.hirvi at joensuu.fi
Sun Mar 26 14:59:11 CEST 2006


Have I understood right that using "poor" simulation parameters (poor energy
conservation in form of energy drift) in NVE simulation allow particles to come
little bit too close to each others which increases the potential energy as
well as kinetic energy because particles get too large velocities. These
drawbacks in NVT/NPT simulations are however "compensated" for a while with
temperature coupling and heating can't be seen. So should I however test energy
conservation of simulation system with NVE simulation and adjust time step and
other parameters so that I have complete energy conservation?

Thanks for any comments! 


Janne Hirvi, MSc(Physical Chemistry), Researcher
University of Joensuu, Department of Chemistry, P.O.Box 111 80101 Joensuu, FI
Tel: +358 13 2514544 & +358 50 3474223
E-mail: Janne.Hirvi at joensuu.fi & hirvi at cc.joensuu.fi

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