From: Jeffrey J. Potoff (jpotoff_at_chem1.eng.wayne.edu)
Date: Tue Mar 06 2007 - 08:22:18 CST
Rita Cassia wrote:
>after creating an ethanol box, I had done simulations from 0K to 150K (2 ps), then another one, heating until 300K (NVT) for 60 ps. But I'm facing problems when I want to make a simulation (NPT) to equilibrate the density. The simulation stops , with the message
>"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 would appreciate if someone can give me some tips.
What is likely happening is your simulation box is blowing up as
soon as you start the NPT simulation. You can verify this by printing
every timestep once you start the NPT simulations. Are you using the
Charmm force field, or are you using something different, like OPLS?
-- ====================================================================== Jeffrey J. Potoff jpotoff_at_chem1.eng.wayne.edu Assistant Professor Wayne State University Department of Chemical Engineering and Materials Science 5050 Anthony Wayne Dr Phone:(313)577-9357 Detroit, MI 48202 Fax: (313)577-3810 http://potoff1.eng.wayne.edu ======================================================================
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