APOLOGIES TO ALL.
I'd like to recall my earlier message "Tutorial3"
George
On Aug 5, 2010, at 6:52 PM, George Tzotzos wrote:
> With reference to the above tutorial in in particular Section 2 (http://ambermd.org/tutorials/advanced/tutorial3/section2.htm), it is stated that "We will check this in the same fashion as we did for the last equilibration step by plotting the density, temperature, total energy"
>
> It is not clear to me how can this be done. In the equilibration step the script proces_mdout.pl uses as inputs heat.out, density.out and equil.out. In the production simulation there are no heat.out and density.out files.
>
> Any explanation on this would be most welcome.
>
> Best regards
>
> George
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Received on Thu Aug 05 2010 - 10:30:06 PDT
