> Dear Prof. Ross , if I understood correctly I make the changes for the no
> shake ntc=1 ntf=1 (for the warming step and also for equilibration ) with
> time step dt=0.001
I think with dt=1fs, ntc=2 is indicated.
> and after heating I used ntx=5 with irest=1 .
Correct.
Bill
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Received on Sun Dec 04 2011 - 20:30:02 PST
