AMBER Archive (2002)

Subject: convergence of MD simulations

From: Sue Heavner (sheavner_at_hsc.wvu.edu)
Date: Sat Mar 30 2002 - 17:02:16 CST

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