Atoms mooving too fast ... still the problem

From: Andrea Diaz (
Date: Tue Apr 03 2007 - 19:51:39 CDT


I have been running the equilibration again, minimizing for 5000 steps and increasing the pairlistdist parameter from 18.5 to 30 ( my cut off is 14 ), it didn't work. Now I am getting this error:

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 am giving the dimensions to the cell vectors using VMD, I used the minmax command and I assigned the value of the length of the box that I measure from vmd to the configuration file. As it is an NPT simulation the volume of the cell is changing with the time.

I am using NPT simulation, for that reason I don't believe that disable the UseFlexibleCell parameter is a good solution.

Thanks a lot .. I will be waiting for your suggestions


¡Miles de amigos con tus mismas aficiones!

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