[gmx-users] g_energy
Dmitriy Golubobsky
dmitriy.golubovsky at gmail.com
Mon Jan 22 00:58:34 CET 2007
Dear GMX developers,
I've got a question on the analys tool of gromacs - g_energy
during MD I define 2 energy groups for energy calculation.
thus after run, I've got values for different interations
such us
LJ-14
Coulomb-14
LJ-(SR)
LJ-(LR)
Coulomb-(SR)
Coulomb-(LR)
Pressure-(bar)
Potential
Kinetic-En.
Total-Energy
Coul-SR:Poly-Poly
LJ-SR:Poly-Poly
Coul-LR:Poly-Poly
LJ-LR:Poly-Poly
Coul-14:Poly-Poly
LJ-14:Poly-Poly
Coul-SR:Poly-SOL
LJ-SR:Poly-SOL
Coul-LR:Poly-SOL
LJ-LR:Poly-SOL
Coul-14:Poly-SOL
LJ-14:Poly-SOL
Coul-SR:SOL-SOL
LJ-SR:SOL-SOL
Coul-LR:SOL-SOL
LJ-LR:SOL-SOL
Coul-14:SOL-SOL
LJ-14:SOL-SOL
and the question is:
what kind if interactions consists, for example term
LJ-(SR)
he is equal for =LJ-SR:Poly-Poly+LJ-SR:Poly-SOL+LJ-SR:SOL-SOL
or not?
and what about other?
--
Dmitriy Golubovsky
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