Fatal error when running ABF simulation

From: crazylyf (crazylyf_at_163.com)
Date: Tue Jun 08 2010 - 01:00:01 CDT

• Next message: Ramya Narasimhan: "Regarding temperature accelerated MD"
• Previous message: ipsita basu: "Fwd: error : atom moving too fast"
• Next in thread: Giacomo Fiorin: "Re: Fatal error when running ABF simulation"
• Reply: Giacomo Fiorin: "Re: Fatal error when running ABF simulation"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi, everybody,
I'm now running a ABF simulation of a transmembrane protein, the program will aborted after a few steps, and reported message:
"Fatal error on PE 18> FATAL ERROR: Periodic cell has become too small for original patch grid!
Possible solutions are to restart from a recent checkpoint, increase margin, or disable useFlexibleCell for liquid simulation."

I restarted the system several times and increased the margin to 2.5, also, I tried to turn off the useConstantArea, but the problem remains. Should I disable useFlexibleCell as the message says? Would this affect the accuracy of my simulation?

Best regards,
Crick

• Next message: Ramya Narasimhan: "Regarding temperature accelerated MD"
• Previous message: ipsita basu: "Fwd: error : atom moving too fast"
• Next in thread: Giacomo Fiorin: "Re: Fatal error when running ABF simulation"
• Reply: Giacomo Fiorin: "Re: Fatal error when running ABF simulation"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:12 CST