-Does anyone off hand know the code (or line numbers ) for the actual energy
calculations in either g_energy or g_enemat?
Basically, it says it does not implement this yes (the error) or just does not
print something out. Basically, I wanted to look at the code but didnt want to
sit there for a week just trying to figure out what is what...all though I know
thats a tall order.
Basically, I can just use g_energy to extract the components for everything in
my index files, and then do a spreadsheet based thing such as e^(file
33-file42)-(File 56-file77)= times a few hundred if I want to say look at
dozens of amino acids over the trajectory plus total energy contributions.
This however would yield the same results as if I had g_enemat working for the
energy analysis thus...
, has anyone gotten g_enemat to work for energy calculations (not just
extraction of particular groups components). I searched the mailing list and
found a dozen or so odd questions and answeres but no one mentiones the above.
Although runing this over spread sheets generates a nice curve, so If anyone
does have g_enemat running nicely, is the output simple a single figure or a
.xvg file with the entire results based on a reference structure/energy?
Sincerely,
Stephan Lloyd Watkins
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