Dear Soumya
The amd.log file contains the AMD pertinent information produced along the
calculation. It is printed every time the trajectory is printed, as those
are the configuration points that will be available for analysis.
The information being printed is:
1) The total potential energy for that step (without the extra added by
AMD, to keep in reference with mdout)
2) the total dihedral energy for that step (without the extra added by
AMD, to keep in reference with mdout)
3) factor by which total forces are scaled
4) factor by which dihedral forces are scaled
5) energy added by AMD to the total potential energy
6) energy added by AMD to the dihedral energies
I hope this helps.
Romelia
> Dear Amber Users,
>
> I wanted to calculate the modified time step Δt* in the accelerated MD
> which one can find by using the equation Δt x boost factor. How can one
> get
> the value for boost factor?
>
> Thanks
>
> Soumya
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>
--
****************************************
Romelia Salomon
Walker Group
398 San Diego Supercomputing Center
UC San Diego
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Received on Mon Oct 08 2012 - 01:30:03 PDT
