convergence of MD simulations

From: Sue Heavner <>
Date: Thu 04 Apr 2002 17:24:05 -0500

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
Received on Thu Apr 04 2002 - 14:24:05 PST
Custom Search