Dear Gromacs users,
After running two different simulations, one Hypercin molecule solvated in
water and the other one with 2 Hypericin molecules solved in water as well.
After that I used g_energy to extract the kinetic energy of the first
simulation,but the values are pretty high (it's about 5400 kJ/mol and for the
second one is 28000 kJ/mol). I wonder if g_energy extracts the energy values
from the whole system including the water molecules,and if it is so is there
any way to extract the kinetic energy values of the Hypericin molecules?
Thanks in Advance
Hovakim Grabski
Russian-Armenian(Slavonic) University
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