convergence of MD simulations

From: Sue Heavner <>
Date: Sat 30 Mar 2002 18:02:16 -0500

Dear Amber users:
 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?
 Thanks in advance, Sue Heavner
Received on Sat Mar 30 2002 - 15:02:16 PST
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