[gmx-users] printing to edr in source code
InonShar at TAU.ac.IL
Mon Sep 7 17:09:57 CEST 2009
Hi GMX people!
I'm trying to check that the energies I can calculate using the trajectory output are the same as those given by g_energy. I'm running a diatomic for only a couple of steps and already there are inconsistencies. I suspect that one possible factor could be that the leap-frog algorithm uses trajectory data (i.e. positions and velocities) different from those printed to the trajectory file.
Could you please direct me to the file and line in the source code where the kinetic and potential energies are calculated, just before they are printed to the edr file?
Thanks in advance,
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