From: Jason Lee (hellocunning_at_hotmail.com)
Date: Thu Jan 26 2006 - 14:15:29 CST
I am trying to heat a peptide chain structre. I also use berendsen pressure
bath coupling to control the pressure. However I encounter following error.
ERROR: Step 5808 cell rescaling factor limited.
ERROR: Step 5816 cell rescaling factor limited.
ERROR: Step 5824 cell rescaling factor limited.
ERROR: Step 5832 cell rescaling factor limited.
ERROR: Step 5840 cell rescaling factor limited.
Then the program quits for the atom velocity is too fast.
ERROR: Atom 849 velocity is -54051.9 -35857.9 106189 (limit is 10000)
ERROR: Exiting prematurely.
I think the problem is caused by the berendsen pressure bath coupling
because I found such information in the function void
Controller::berendsenPressure(int step) of Controller.C file. The berendsen
pressure bath coupling part script is as follows.
Could anyone give me some hints?
Thanks a lot.
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