From: CA gmail <camattelaer01.gmail.com>
Date: Wed, 7 Feb 2018 14:35:25 +0100

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
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