Hello Amberites,
After some wrestling with it, I've managed to get *sander*'s &debugf namelist
in gear to print out the forces due to various force field terms that I
should expect on each atom. However, I am trying to prepare / debug a CMAP
force calculation, and when I create a system with these terms in it I find
that the &debugf output is messed up in precisely the atoms affected by the
CMAP term. I can examine my other forces to verify that they are correct.
The &debugf module has no apparent capability to handle CMAPs (and,
presumably, other CHARMM terms). Instead, the forces seem to shine through
the output like speckling in a corrupted photograph, adding their image to
every existing quantity (including the total energy). The various
components do not, it seems, add up to the total energy, either, so there
is definitely more than one accounting issue here.
The &debugf namelist is actually a great tool, if used properly. It's why
I tried to include an elaborated version of it in *mdgx*, although I
probably have to update that to give proper treatment to CMAPs as well.
Dave
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Received on Tue Dec 21 2021 - 21:00:02 PST
