From: Juan Diaz (jd2006_at_latinmail.com)
Date: Tue Mar 27 2007 - 18:17:29 CDT
I have a system of 3392 atoms of protein solvated in water, the total number of atoms is 5588. I am doing an equilibration of this system for 5ns using NPT ensamble at 300K and 1.013 Bar. The simulation have a problem and at 0.4ns it stops with this error:
ERROR: Atom 3872 velocity is 22757.8 7703.94 155.571 (limit is 10000)
ERROR: Atoms moving too fast; simulation has become unstable.
ERROR: Exiting prematurely.
I have attached the configuration file to this mail. I will be thankful if any person help me to solve this problem.
¡Miles de amigos con tus mismas aficiones! http://www.latinchat.com
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