[gmx-users] Re:g_energy g_enemat
lloyd.riggs at gmx.ch
Thu Mar 15 11:03:01 CET 2012
-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?
Stephan Lloyd Watkins
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