AMBER Archive (2002)

Subject: convergence of MD simulations

From: Sue Heavner (sheavner_at_hsc.wvu.edu)
Date: Thu Apr 04 2002 - 16:24:05 CST

Dear Amber users:
 I posted the following question to the reflector several days ago, having received no responses I thought I would
 try again. Any thoughts on this would be greatly appreciated.

 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