Dear Amber,
If we accidentally overwrite the amd.log file, wonder if there is any
way to rescue it by *.out and *.mdcrd files?
The followings are the 6 columns in the amd.log (
http://archive.ambermd.org/201303/0027.html)
> 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
The 1 & 2 can be easily extracted from *.out, but no.3-6 seems to be
quite difficult. Wonder if there is any comment? Thanks.
Cheers,
Henry
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Received on Thu Mar 20 2014 - 17:00:02 PDT
