From chemistry-request /at\server.ccl.net Wed Apr  3 12:39:14 2002
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Date: Wed, 03 Apr 2002 12:39:24 -0500
From: "Sue Heavner" <sheavner%!at!%hsc.wvu.edu>
To: <chemistry-!at!-ccl.net>
Subject: convergence of MD simulations
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Dear CCL members:
 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