AMBER Archive (2002)

Subject: Re: convergence of MD simulations

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Fri Apr 05 2002 - 04:12:11 CST

Hi,
>
> I read that in NVE simulations, the ratio of RMS fluctuations of the potential and kinetic energies is an indication
> of convergence of energy, with RMS(PE)/RMS(KE) = 0.01 indicating a satisfactory level of global energy
> stabilization. Is there such a test for NTP simulations?
I don't know the answer, but I'd suggest a computer experiment where you
check the variances of various quantities (P, E_kin, E_pot, E_tot,...)
over time 'windows' of
increasing length until you see those variances converge.
hope it helps,
best regards
Andreas
  

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