Dear Amber users and developers
I have a question regarding the output written by the WRITE_ENERGY function
of Paramfit. Is the "AMBER energy" written to the specific output-file the
potential energy concerning only the specified parameters to fit? I was
wondering since the manual mentions "the final AMBER energy", but I'm not
able to reproduce the same energy-profile by extracting dihedral energy
after an ntx = 5 minimization on the same trajectory which was used to fit
my dihedral parameters. I extracted and compared both total potential energy
and dihedral energy to the energy outputted by Paramfit. (I only fitted
dihedral parameters.)
Kind regards and thank you in advance
Charles-Alexandre Mattelaer
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Received on Wed Feb 07 2018 - 06:00:05 PST
