[gmx-users] g_energy Kinetic Energy
hovakim_grabski at yahoo.com
Thu Mar 8 11:51:09 CET 2012
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
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