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,
--
Inon Sharony
ינון שרוני
+972(3)6407634
atto.TAU.ac.IL/~inonshar
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